The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Man-1-6-Ins-1-P-Cer(t18:0/26:0) . It is a conjugate acid of Ins-1-P-6-Man-1-6-Ins-1-P-Cer(t18:0/26:0)(2-) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine  .


The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O</smiles> <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O</smiles> is N-[(R)-pantothenoyl]-L-cysteine. It has the role of mouse metabolite . It is a conjugate acid of N-[(R)-pantothenoyl]-L-cysteinate . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>CC(=O)NCCC(O)=O</smiles> <smiles>CC(=O)NCCC(O)=O</smiles> is the N-acetyl derivative of beta-alanine. It is a conjugate acid of N-acetyl-beta-alaninate . It is also related to or classified as N-acetyl-amino acid , beta-alanine derivative .


The molecule <smiles>CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2</smiles> <smiles>CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2</smiles> is 4,5-(methanoxy-2-methylethano)isolongifol-4-ene. It has the role of fragrance . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC=C2[N+](=O)[O-])CO)O)O</smiles> is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-beta-D-glucosaminide. It derives from a 2-nitrophenol.


The molecule <smiles>C[C@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)([C@H]1CC3)C(=O)OC2</smiles> <smiles>C[C@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)([C@H]1CC3)C(=O)OC2</smiles> is A kaurane diterpenoid that is (5beta,8alpha,13alpha)-18,20-epoxykauran-18-one substituted by a hydroxy group at position 16. Isolated from the roots of Tripterygium wilfordii, it exhibits anti-HIV activity. It has the role of anti-HIV agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heteropentacyclic compound , diterpene lactone , kaurane diterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(t20:0/24:0) . It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide  .


The molecule <smiles>CC(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is an N(2)-acetylglutamine that has L-configuration. It has a role as a human metabolite. It is a N-acetyl-L-amino acid, a N(2)-acyl-L-glutamine and a N(2)-acetylglutamine. It is a conjugate acid of a N-acetyl-L-glutaminate. It is an enantiomer of a N(2)-acetyl-D-glutamine.


The molecule <smiles>COc1cc(C)cc2ccc(c(O)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O</smiles> <smiles>COc1cc(C)cc2ccc(c(O)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O</smiles> is Dioncophylline B. It has the role of metabolite . It is also related to or classified as isoquinolines , naphthalenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Man-1-6-Ins-1-P-Cer(d18:0/2-OH-26:0) . It is a conjugate acid of Ins-1-P-6-Man-1-6-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-) . It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide  .


The molecule <smiles>C([O-])(=O)C[C@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> <smiles>C([O-])(=O)C[C@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is (3R)-3-hydroxy-L-glutamate(1-). Its functional parent is L-glutamate(1-) . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C(=O)(CNC(=O)C[NH3+])N1[C@H](C(=O)[O-])CCC1</smiles> <smiles>C(=O)(CNC(=O)C[NH3+])N1[C@H](C(=O)[O-])CCC1</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Pro. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion  .


The molecule <smiles>CC(=C)C1=CC[C@]2([C@H]([C@]1(C)CCC(=O)O)C[C@@]3(C(=C)[C@]2(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C)C</smiles> is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a carbotricyclic compound, a tertiary alcohol, a methyl ester, a beta-diketone, a dicarboxylic acid monoester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>COc1cccc2c(c(C)cc(OC)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O</smiles> <smiles>COc1cccc2c(c(C)cc(OC)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O</smiles> is 7-epi-dioncophylline A. It has the role of metabolite . It is also related to or classified as isoquinolines , naphthalenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(d20:0/2-OH-24:0) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-C20-dihydroceramide  .


The molecule <smiles>CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> <smiles>CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetic acid. Its functional parent is coenzyme A . Its functional parent is (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1=C(NC=N1)N</smiles> is an aminoimidazole that is 1H-imidazole substituted by an amino group at position 4. It derives from a hydride of a 1H-imidazole.


The molecule <smiles>CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O</smiles> <smiles>CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O</smiles> is A polyketide isolated from the bark of Asimina triloba. It has been shown to exhibit  cytotoxicity in the NCI human tumor cell line screen. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as polyketide  .  It is also related to or classified as butenolide  . It is also related to or classified as triol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Man-1-6-Ins-1-P-Cer(d18:0/26:0) . It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide  .


The molecule <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C</smiles> <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C</smiles> is taurodeoxycholic acid-d4.  It is also related to or classified as taurodeoxycholic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>O[C@H]1C([C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1([2H])[2H])C)[H])([2H])[2H]</smiles> <smiles>O[C@H]1C([C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1([2H])[2H])C)[H])([2H])[2H]</smiles> is lithocholic acid-2,2,4,4-d4. It is also related to or classified as lithocholic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3. It is a conjugate base of an oscr#20-CoA.


The molecule <smiles>CCc1c(C)c2c([C@@H](C)C[C@@]2(C)O)c(C)c1C1=C\C(C(=O)N1)=C1\C=C(NC1=O)c1c(C)c2[C@H](C)C[C@](C)(O)c2c(C)c1CC</smiles> <smiles>CCc1c(C)c2c([C@@H](C)C[C@@]2(C)O)c(C)c1C1=C\C(C(=O)N1)=C1\C=C(NC1=O)c1c(C)c2[C@H](C)C[C@](C)(O)c2c(C)c1CC</smiles> is A  gamma-lactam that is an unusual red pigment isolated from the marine sponge Trikentrion laeve. It has been shown to exhibit anti-HIV1 activity. It has the role of anti-HIV-1 agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as pyrroline  . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as gamma-lactam .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(d20:0/24:0) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-C20-dihydroceramide  .


The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C([C@](O)(C(C4)([2H])[2H])[2H])([2H])[2H])[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C([C@](O)(C(C4)([2H])[2H])[2H])([2H])[2H])[H])C)[H])C)[H])[H]</smiles> is alpha-muricholic acid-d5.  It is also related to or classified as alpha-muricholic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>OC1[C@]2(C(C3C([C@@]4(C(CC3O)C(C(O)C(C4)([2H])[2H])([2H])[2H])C)C1)CCC2C(CCC(=O)NCC(O)=O)C)C</smiles> <smiles>OC1[C@]2(C(C3C([C@@]4(C(CC3O)C(C(O)C(C4)([2H])[2H])([2H])[2H])C)C1)CCC2C(CCC(=O)NCC(O)=O)C)C</smiles> is glycocholic acid-d4. It is also related to or classified as glycocholic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]</smiles> is a magnesium salt that is the monomagnesium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (20R)-20-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (20R)-20-hydroxyhenicosanoic acid. It is a conjugate acid of an ascr#38(1-).


The molecule <smiles>Oc1ccc2oc3c(O)cccc3c(=O)c2c1O</smiles> <smiles>Oc1ccc2oc3c(O)cccc3c(=O)c2c1O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted bybhydroxy groups at positions 1, 2 and 5. It is isolated from Garcinia subelliptica. It has the role of metabolite . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(t20:0/2,3-OH-24:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0)  .


The molecule <smiles>CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-D-glucosaminic acid; major species at pH 7.3. Its functional parent is D-gluconate . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O</smiles> is an amino oligosaccharide (dodecasaccharide) consisting of two tetrasaccharide units, each consisting of two beta-D-galactose residues, one N-acetyl-beta-D-glucosamine residue and one alpha-L-mannose residue linked in sequence (1->4), (1->4) and (1->2), linked (1->2) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)=CCc1c(O)c2OC(C)(C)C=Cc2cc1[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> <smiles>CC(C)=CCc1c(O)c2OC(C)(C)C=Cc2cc1[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 8 and 2' and a gem-dimethyl pyran ring fused across positions 4' and 5'. Isolated from Dendrolobium lanceolatum, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is (2S)-flavanone . It is also related to or classified as trihydroxyflavanone , extended flavonoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(t18:0/2-OH-26:0) . It is a conjugate acid of Man-1-6-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-) . It is also related to or classified as mannosylinositol phosphophytoceramide  .


The molecule <smiles>CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2</smiles> is a 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has a role as an insecticide and a member of homopteran inhibitor of chitin biosynthesis.


The molecule <smiles>COc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(OC)c(OC)c2o1</smiles> <smiles>COc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(OC)c(OC)c2o1</smiles> is A  trihydroxyflavone that is 5,6,3'-trihydroxyflavone further substituted by methoxy groups at positions 7, 8 and 4'. Isolated from Crinum latifolium, it exhibits inhibitory effect on the tube-like formation of human umbilical vein endothelial cells (HUVECs). It has the role of metabolite . It is also related to or classified as trihydroxyflavone , trimethoxyflavone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(t20:0/2-OH-24:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0)  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A galactosamine phosphate that is N-acetyl-D-galactosamine substituted at position 1 by a monophosphate group. Its functional parent is D-galactosamine . It is a conjugate acid of N-acetyl-D-galactosamine 6-phosphate(2-) . It is also related to or classified as galactosamine phosphate .


The molecule <smiles>CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> <smiles>CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> is 5-(1-oxopropan-2-yl)isolongifol-5-ene. It has the role of fragrance . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C</smiles> is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has a role as an expectorant. It is an enantiomer of a (R)-(+)-verbenone.


The molecule <smiles>COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1O</smiles> <smiles>COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1O</smiles> is A member of the class of chalcones that is 3',5'-dimethylchalcone substituted by hydroxy groups at positions 2, 2' and 4' and a methoxy group at position 6'. Isolated from Psorothamnus polydenius, it exhibits antiparasitic activity. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of antileishmanial agent . It is also related to or classified as chalcones  . It is also related to or classified as monomethoxybenzene , polyphenol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(t18:0/26:0) . It is a conjugate acid of Man-1-6-Ins-1-P-Cer(t18:0/26:0)(1-) . It is also related to or classified as mannosylinositol phosphophytoceramide  .


The molecule <smiles>[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the open-chain form of N-acetyl-D-glucosamine. It has the role of human metabolite . It is also related to or classified as N-acetylglucosamine .


The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)C5=CC=C(C=C5)O</smiles> is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone, a dihydroxyflavone and a monomethoxyflavone.


The molecule <smiles>COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(CC=C(C)C)c1O</smiles> <smiles>COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(CC=C(C)C)c1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and prenyl groups at positions 8 and 2'. Isolated from Dendrolobium lanceolatum, it exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid. Its functional parent is Ins-1-P-Cer(t20:0/24:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0)  . It is also related to or classified as mannosylinositol phosphophytoceramide  .


The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C</smiles> <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C</smiles> is glycodeoxycholic acid-2,2,4,4-d4. It is also related to or classified as glycodeoxycholic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of Delta(9)-tetrahydrocannabinolic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a Delta(9)-tetrahydrocannabinolic acid.


The molecule <smiles>CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)OC)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6', a methoxy group at position 4' and a prenyl group at position 3'. It has a role as a plant metabolite and a bone density conservation agent. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a xanthogalenol(1-).


The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O</smiles> is A member of the class of  7-hydroxyisoflavones that is genistein substituted by prenyl groups at positions 6 and 8. It has been isolated from Derris scandens and Glycyrrhiza uralensis. It has the role of antibacterial agent . It has the role of plant metabolite . Its functional parent is genistein . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(d18:0/2-OH-26:0) . It is a conjugate acid of Man-1-6-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0)  .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N)O</smiles> is a dipeptide composed of two L-threonine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-threonine.


The molecule <smiles>COC1CC(=O)Nc2c(O)c(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C\C=C\1)OC(=O)C(C)NC(=O)C1CCCCC1)cc(O)c2SC</smiles> <smiles>COC1CC(=O)Nc2c(O)c(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C\C=C\1)OC(=O)C(C)NC(=O)C1CCCCC1)cc(O)c2SC</smiles> is A 21-membered macrocycle isolated from the fermentation broth of Streptomyces sp.AC654. It exhibits antineoplastic activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as hydroquinones  . It is also related to or classified as lactam  . It is also related to or classified as ether  . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as macrocycle  . It is also related to or classified as aryl sulfide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d20:0/2-OH-24:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0)  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is an N-acyl-D-glucosamine 6-phosphate that is the  N-acetyl derivative of D-glucosamine 6-phosphate. It is a component of the aminosugar metabolism. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is D-glucosamine . It is a conjugate acid of N-acetyl-D-glucosamine 6-phosphate(2-) . It is also related to or classified as N-acyl-D-glucosamine 6-phosphate  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA(4-).


The molecule <smiles>C\C=C\C=C\C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)\C=C\C=C\C)=C(O)[C@@]4(C)[C@@H]1[C@@]1(C)O[C@]4(O)[C@]3(C)O[C@@]21O</smiles> <smiles>C\C=C\C=C\C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)\C=C\C=C\C)=C(O)[C@@]4(C)[C@@H]1[C@@]1(C)O[C@]4(O)[C@]3(C)O[C@@]21O</smiles> is an organic heterotetracyclic compound found in Trichoderma longibrachiatum and Penicillium chrysogenum. It has the role of antineoplastic agent . It has the role of Penicillium metabolite .   It is also related to or classified as enone  . It is also related to or classified as cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(d18:0/26:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0)  .


The molecule <smiles>CN(C)CC(O)=O</smiles> <smiles>CN(C)CC(O)=O</smiles> is an N-methylglycine that is glycine carrying two N-methyl substituents. It has the role of mouse metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as N-methyl-amino acid , N-methylglycines .


The molecule <smiles>C/C/1=C\\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C</smiles> is a sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia. It has a role as an anti-inflammatory agent, a plant metabolite and a glioma-associated oncogene inhibitor. It is a sesquiterpenoid and a cyclic ketone. It derives from a hydride of an alpha-humulene.


The molecule <smiles>CCCCCCCCCC1=COC2(CC(C(O)=O)C(CC(O)=O)(O2)C(O)=O)C1=O</smiles> <smiles>CCCCCCCCCC1=COC2(CC(C(O)=O)C(CC(O)=O)(O2)C(O)=O)C1=O</smiles> is an  oxaspiro compound that is 1,6-dioxaspiro[4.4]non-2-en-4-one substituted by a carboxymethyl group at position 2, carboxy groups at positions 2 and 3, an oxo group at position 9 and a nonyl group at position 8. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase. It has the role of EC 3.2.1.166 (heparanase) inhibitor . It has the role of fungal metabolite . It is also related to or classified as tricarboxylic acid , oxaspiro compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d20:0/24:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0)  .


The molecule <smiles>CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-]</smiles> is a methylcatechol that is 3-nitrocatechol carrying a methyl substituent at position 5. It is a nitrotoluene and a methylcatechol.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@@]5([H])CC(=O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@@]5([H])CC(=O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2</smiles> is A steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has the role of antiviral agent . It has the role of metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as pentacyclic triterpenoid , cyclic hemiketal , steroid saponin , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl]oxy group. It is a natural product found in several plant species including Ruta graveolens and Citropsis articulata. It has a role as a plant metabolite, an antiplasmodial drug and an antibacterial agent. It is a beta-D-glucoside, a monosaccharide derivative and a member of psoralens.


The molecule <smiles>[K+].COc1ccc2OC[C@H]([C@H](OS([O-])(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O</smiles> <smiles>[K+].COc1ccc2OC[C@H]([C@H](OS([O-])(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O</smiles> is an  organic potassium salt of torvanol A hydrogen sulfate. Isolated from the fruits of Solanum torvum, it exhibits antiviral activity against herpes simplex virus type 1. It has the role of anti-HSV-1 agent . It has the role of plant metabolite . It is also related to or classified as organic potassium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>[H][C@]1(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4C(=O)c5cc(C)cc(O)c5C(=O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4C(=O)c5cc(C)cc(O)c5C(=O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A monohydroxy-9,10-anthraquinone that is the tetrasaccharide derivative of physcion. Isolated from Cassia torosa, it exhibits inhibitory effect towards the release of leucotrienes. It has the role of metabolite . It has the role of leukotriene antagonist . It has the role of anti-allergic agent . Its functional parent is physcion . It is also related to or classified as monohydroxyanthraquinone , tetrasaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>CC(O)C(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> <smiles>CC(O)C(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> is 5-(3-hydroxybutan-2-yl)isolongifol-5-ene. It has the role of fragrance . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@H]6[C@@H]1O6)OC2=O)O)C(=O)O</smiles> is a C19-gibberellin, initially identified in Phaseolus coccineus and differing from gibberellin A1 by the conversion of the OH at C-2 (gibbane numbering) into an epoxide across C-2 and C-3. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid.


The molecule <smiles>Cc1cc(=O)c2c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc2o1</smiles> <smiles>Cc1cc(=O)c2c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc2o1</smiles> is A naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has the role of antiviral agent . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of Penicillium metabolite .  It is also related to or classified as phenols  . It is also related to or classified as p-quinones , naphthochromene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the very-long-chain fatty acid. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13</smiles> <smiles>CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13</smiles> is 5-(1-hydroxypropan-2-yl)isolongifolane. It has the role of fragrance . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)C</smiles> is a nucleobase analogue that is uracil substituted with a methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a nucleobase analogue and a pyrimidone. It derives from a uracil.


The molecule <smiles>Cc1cc(=O)c2c(O)cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c2o1</smiles> <smiles>Cc1cc(=O)c2c(O)cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c2o1</smiles> is A naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has the role of antiviral agent . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of Penicillium metabolite .  It is also related to or classified as phenols  . It is also related to or classified as p-quinones , naphthochromene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)C)=O</smiles> <smiles>C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)C)=O</smiles> is an N-acetylmannosamine in open-chain aldehyde form with D-configuration. It has the role of human metabolite . It is also related to or classified as N-acetylmannosamine .


The molecule <smiles>CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is the N-acetyl derivative of D-tryptophan. It is a conjugate acid of N-acetyl-D-tryptophanate . It is also related to or classified as N-acetyl-D-amino acid , D-tryptophan derivative .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tripeptide composed of two L-alanyl units and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-proline.


The molecule <smiles>Cc1cc(=O)c2c(O)c3C(=O)c4c(O)c(Cl)c(O)cc4C(=O)c3cc2o1</smiles> <smiles>Cc1cc(=O)c2c(O)c3C(=O)c4c(O)c(Cl)c(O)cc4C(=O)c3cc2o1</smiles> is A naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by a chloro group at position 8, hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has the role of antiviral agent . It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor .  It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as p-quinones , naphthochromene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN</smiles> is a 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has a role as an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor and a bone density conservation agent. It is a 1,1-bis(phosphonic acid) and a primary amino compound. It is a conjugate acid of an alendronate(1-).


The molecule <smiles>C1=C(C(=O)[C@H]2[C@@H]([C@H]1O)O2)CO</smiles> is a cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S configuration. A metabolite of the patulin pathway in Penicillium urticae. It has a role as a Penicillium metabolite. It is an epoxide, a primary allylic alcohol, a secondary allylic alcohol, an enone and a cyclic ketone.


The molecule <smiles>Cc1cc(=O)c2c(O)cc3C(=O)c4cc(O)c(Cl)c(O)c4C(=O)c3c2o1</smiles> <smiles>Cc1cc(=O)c2c(O)cc3C(=O)c4cc(O)c(Cl)c(O)c4C(=O)c3c2o1</smiles> is A naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by a chloro group at position 10, hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has the role of antiviral agent . It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor .  It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as p-quinones , naphthochromene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>C(=O)([C@@H]([NH3+])C)N1[C@H](C(=O)NCC(=O)[O-])CCC1</smiles> <smiles>C(=O)([C@@H]([NH3+])C)N1[C@H](C(=O)NCC(=O)[O-])CCC1</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Ala-Pro-Gly. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion  .


The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt and a xanthene dye. It has a role as a fluorochrome. It contains a sulforhodamine G anion.


The molecule <smiles>[H][C@]12CC[C@]3(C)Oc4ccc(cc4C[C@@]3([H])[C@]1(C)C[C@@H](O)[C@@]1([H])C(C)(C)CC[C@@H](O)[C@]21C)C(=O)OC</smiles> <smiles>[H][C@]12CC[C@]3(C)Oc4ccc(cc4C[C@@]3([H])[C@]1(C)C[C@@H](O)[C@@]1([H])C(C)(C)CC[C@@H](O)[C@]21C)C(=O)OC</smiles> is A diterpenoid natural product obtained from the cyanobacterium Tolypothrix nodosa. It shows strong anti-inflammatory activity in the mouse ear edema assay. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as diol  . It is also related to or classified as diterpenoid  . It is also related to or classified as methyl ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as polycyclic ether , organic heteropentacyclic compound , oxacycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide composed of L-leucine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-asparagine.


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)=C/C)C(C)C)[C@@H](C)O</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)=C/C)C(C)C)[C@@H](C)O</smiles> is A homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 sphinganine. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C</smiles> <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C</smiles> is deoxycholic acid-2,2,4,4-d4. It is also related to or classified as deoxycholic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>C(C[C@@H](C(=O)[O-])NC(=O)CC[NH3+])C[NH+]=C(N)N</smiles> is a peptide cation that is the conjugate acid of beta-alanyl-L-arginine, arising from the deprotonation of the carboxy group and protonation of both the primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a beta-alanyl-L-arginine.


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](Cc2ccccc2)NC1=O)=C\C)C(C)C)[C@@H](C)OC(C)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](Cc2ccccc2)NC1=O)=C\C)C(C)C)[C@@H](C)OC(C)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC</smiles> is A homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine. It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> is A  histidine derivative that is L-histidine having an acetyl substituent on the alpha-nitrogen. It has the role of animal metabolite . It is a conjugate acid of N-acetyl-L-histidinate .   It is also related to or classified as N-acetylhistidine  . It is also related to or classified as N-acetyl-L-amino acid , L-histidine derivative .


The molecule <smiles>CC(C)CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isoheptadec-2-enoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (E)-isoheptadec-2-enoyl-CoA(4-).


The molecule <smiles>C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)[O-])CO4)O)O)C</smiles> is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol B hydrogen sulfate. It is a conjugate base of a eurysterol B sulfonic acid.


The molecule <smiles>CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C</smiles> <smiles>CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C</smiles> is A 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It has the role of fungal metabolite .  It is also related to or classified as lactam  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide made up from three galactose residues, two N-acetylglucosamine residues, one glucose residue and two fucose residues. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>CC1(C)CCC(CCO)=C2C(C)(C)[C@H]3CC[C@@]12C3</smiles> <smiles>CC1(C)CCC(CCO)=C2C(C)(C)[C@H]3CC[C@@]12C3</smiles> is 5-(2-hydroxyethyl)isolongifol-5-ene. It has the role of fragrance . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N</smiles> is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and a L-cysteinylglycinyl group at position 6 (6R). It has a role as a human metabolite, a bronchoconstrictor agent and a mouse metabolite. It is an organic sulfide, a dipeptide and a leukotriene. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene D4(1-).


The molecule <smiles>CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C</smiles> <smiles>CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C</smiles> is A 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a S-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It has the role of fungal metabolite .  It is also related to or classified as lactam  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>[H]C(=O)O\C=C(/C)CCC1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)O\C=C(/C)CCC1=C(C)CCCC1(C)C</smiles> is an apo carotenoid sesquiterpenoid that consists of a cylohexene ring substituted by methyl groups at positions 2, 6 and 6 and a (1E)-1-(formyloxy)-2-methylbut-1-en-4-yl group at position 2. It has the role of luciferin . It has the role of animal metabolite . It is also related to or classified as apo carotenoid sesquiterpenoid , formate ester .


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 7 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-D-glucose and an isorhamnetin.


The molecule <smiles>CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C</smiles> <smiles>CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C</smiles> is A 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. A stereoisomer of TMC-95A, it has a [(3R)-3-methyl-2-oxopentanoyl]amino group at position 18. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It has the role of fungal metabolite .  It is also related to or classified as lactam  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an eleven-membered branched mannooligosaccharide consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is also related to or classified as Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, N-acetyl-beta-D-glucosaminyl and (at the reducing end) N-acetyl-beta-D-glucosamine residues all linked sequentially (1->4), with the reducing-end N-acetyl-beta-D-glucosamine residue carrying also an L-fucosyl residue via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> <smiles>CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> is 5-(1-hydroxypropan-2-yl)isolongifol-5-ene. It has the role of fragrance . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C</smiles> is a vitamin D supplement and has been isolated from alfalfa. It has a role as a nutraceutical, a bone density conservation agent, a rodenticide and a plant metabolite. It is a seco-ergostane, a hydroxy seco-steroid and a vitamin D.


The molecule <smiles>CC(C)CC(NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)C1(CO)CO1</smiles> <smiles>CC(C)CC(NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)C1(CO)CO1</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(isovaleroyl)threonylleucinyl group. It is a proteasome inhibitor isolated from Saccharothrix. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as ketone  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CC(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is the N-acetyl derivative of L-phenylalanine. It has the role of metabolite . It is a conjugate acid of N-acetyl-L-phenylalaninate .  It is also related to or classified as N-acetylphenylalanine  . It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as N-acetyl-L-amino acid .


The molecule <smiles>OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O</smiles> <smiles>OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O</smiles> is N-(2,3-dihydroxybenzoyl)-L-serine. It has the role of Escherichia coli metabolite . It is a conjugate acid of N-(2,3-dihydroxybenzoyl)-L-serinate . It is also related to or classified as L-serine derivative .


The molecule <smiles>C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F</smiles> is a pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridinecarboxamide, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of monofluorobenzenes.


The molecule <smiles>CC(=C)CC(NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O)C(=O)C1(CO)CO1</smiles> <smiles>CC(=C)CC(NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O)C(=O)C1(CO)CO1</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-(6-hydroxy-6-methylheptanoyl)-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as ketone  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as epoxide  .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A linear amino tetrasaccharide comprising 2-O-demethyl-beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages. It is also related to or classified as amino trisaccharide .


The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)OS(=O)(=O)O</smiles> is an O-sulfoamino acid and an aryl sulfate. It has a role as a human metabolite. It derives from a 3,3',5-triiodo-L-thyronine.


The molecule <smiles>C[C@@H]1CCC2=C(C1)OC=C2C</smiles> is a menthofuran that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6 (the 6R-enantiomer). It is an enantiomer of a (-)-menthofuran.


The molecule <smiles>CCCC(=O)N[C@@H](CO)C(=O)NC(CC(C)=C)C(=O)C1(CO)CO1</smiles> <smiles>CCCC(=O)N[C@@H](CO)C(=O)NC(CC(C)=C)C(=O)C1(CO)CO1</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-butanoyl-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as ketone  . It is also related to or classified as diol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>[C@@H](CC(C)C)(NC(=O)C)C(O)=O</smiles> <smiles>[C@@H](CC(C)C)(NC(=O)C)C(O)=O</smiles> is the N-acetyl derivative of L-leucine. It has the role of metabolite . It is a conjugate acid of N-acetyl-L-leucinate . It is also related to or classified as N-acetyl-L-amino acid , L-leucine derivative .


The molecule <smiles>CC(=O)Nc1ccccc1C([O-])=O</smiles> <smiles>CC(=O)Nc1ccccc1C([O-])=O</smiles> is an amidobenzoate consisting of anthranilate carrying an N-acetyl group. Its functional parent is anthranilate . It is also related to or classified as amidobenzoate .


The molecule <smiles>C(=O)(N)N.OO</smiles> is a mixture obtained by combining equimolar amounts of hydrogen peroxide and urea. It has a role as an oxidising agent, a reagent and a disinfectant. It contains a hydrogen peroxide and a urea.


The molecule <smiles>NCCCNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1OC1C(O)=O</smiles> <smiles>NCCCNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1OC1C(O)=O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52D  acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 280 nM, 6 nM, and 49 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has the role of antimicrobial agent . It has the role of cathepsin B inhibitor . It has the role of cathepsin L (EC 3.4.22.15) inhibitor . It has the role of EC 3.4.22.2 (papain) inhibitor . It has the role of fungal metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide , primary amino compound , secondary amino compound .


The molecule <smiles>CC12CCCC(C)(C)C3C1CCC(=C)C23</smiles> <smiles>CC12CCCC(C)(C)C3C1CCC(=C)C23</smiles> is A bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at positions 2, 6, and 6, and by a methylidene group at position 9. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , bridged compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of hexadecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a hexadecanoyl-AMP.


The molecule <smiles>NCCCCNCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1OC1C(O)=O</smiles> <smiles>NCCCCNCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1OC1C(O)=O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52C acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 460 nM, 10 nM, and 88 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has the role of antimicrobial agent . It has the role of cathepsin B inhibitor . It has the role of cathepsin L (EC 3.4.22.15) inhibitor . It has the role of EC 3.4.22.2 (papain) inhibitor . It has the role of fungal metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide , primary amino compound , secondary amino compound .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide consisting of the linear sequence alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>C[C@@H]1[C@H](C[C@@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is dianion of CDP-3,6-dideoxy-D-mannose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-mannose.


The molecule <smiles>NCCCNCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1OC1C(O)=O</smiles> <smiles>NCCCNCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1OC1C(O)=O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52B acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 200 nM, 10 nM, and 7 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has the role of metabolite . It has the role of antimicrobial agent . It has the role of cathepsin B inhibitor . It has the role of cathepsin L (EC 3.4.22.15) inhibitor . It has the role of EC 3.4.22.2 (papain) inhibitor .  It is also related to or classified as epoxide  . It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , primary amino compound , secondary amino compound .


The molecule <smiles>CCC(=O)N(C1CCNCC1)c1ccccc1</smiles> <smiles>CCC(=O)N(C1CCNCC1)c1ccccc1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has the role of opioid analgesic . It has the role of drug metabolite . It is also related to or classified as anilide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines .


The molecule <smiles>FC1=C(F)C(F)=C(CBr)C(F)=C1F</smiles> <smiles>FC1=C(F)C(F)=C(CBr)C(F)=C1F</smiles> is A member of the class benzyl bromides that is benzyl bromide in which the hydrogens at positions 2, 3, 4, 5 and 6 of the phenyl ring are replaced by fluoro groups. It is a versatile derivatization agent in chromatography and mass spectrometry. It is also related to or classified as fluorobenzenes , benzyl bromides .


The molecule <smiles>CC1(C)[C@H]2CC[C@]3(C2)C1C1=C(COCC1)CC3(C)C</smiles> <smiles>CC1(C)[C@H]2CC[C@]3(C2)C1C1=C(COCC1)CC3(C)C</smiles> is 4,5-(methanoxyethano)isolongifol-4-ene. It has the role of fragrance . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>CC(C(=O)CO)O</smiles> is a primary alpha-hydroxy ketone that is butan-2-one substituted by a hydroxy group at positions 1 and 3. It is a primary alpha-hydroxy ketone and a secondary alpha-hydroxy ketone. It derives from a butane-1,3-diol and a butan-2-one.


The molecule <smiles>NCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1OC1C(O)=O</smiles> <smiles>NCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1OC1C(O)=O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52A acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 320 nM, 13 nM, and 44 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has the role of antimicrobial agent . It has the role of cathepsin B inhibitor . It has the role of cathepsin L (EC 3.4.22.15) inhibitor . It has the role of EC 3.4.22.2 (papain) inhibitor . It has the role of fungal metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide , primary amino compound , secondary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Man-1-6-Ins-1-P-Cer(t18:0/2,3-OH-26:0) . It is a conjugate acid of Ins-1-P-6-Man-1-6-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine  .


The molecule <smiles>CC1=C(C(=C(C(=C1O)[C@]2(C=CC(=C(C2=O)C(=O)C)O)C)O)C(=O)C)O</smiles> is a cyclic ketone. It derives from a phloroglucinol. It is a conjugate acid of a (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate. It derives from a hydride of a cyclohexa-1,3-diene.


The molecule <smiles>CCCCC(C)CC(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> <smiles>CCCCC(C)CC(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> is A polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E)-4,6-dimethyldec-2-enoyl group. TMC-1D is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as polyene antibiotic , cyclic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(t18:0/2,3-OH-26:0) . It is a conjugate acid of Man-1-6-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-) . It is also related to or classified as mannosylinositol phosphophytoceramide  .


The molecule <smiles>CC(=C(C(=O)O)O)C</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a 3-methylbut-2-enoic acid. It is a tautomer of a 3-methyl-2-oxobutanoic acid.


The molecule <smiles>CCCCC(C)\C=C(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> <smiles>CCCCC(C)\C=C(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> is A polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E,E)-4,6-dimethyldeca-2,4-dienoyl group. TMC-1C is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as polyene antibiotic , cyclic ketone .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue at the reducing end, which is also carrying a fucosyl residue at the 4-position. It has the role of epitope . It is also related to or classified as alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc  .


The molecule <smiles>CC(=O)n1cc(O)c2ccccc12</smiles> <smiles>CC(=O)n1cc(O)c2ccccc12</smiles> is A hydroxyindole that is indoxyl in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is also related to or classified as acetamides , heteroaryl hydroxy compound , N-acylindole , hydroxyindoles .


The molecule <smiles>C[C@H]1CC([C@]23[C@]1(O2)[C@@]45CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]4(CC3)C)C(=O)O5)C(=O)O)C(=C)C)(C)C</smiles> is a triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteroheptacyclic compound, an epoxide, a terpene lactone, a monocarboxylic acid and a triterpenoid.


The molecule <smiles>C([C@H](C(=O)O)O)OP(=O)(O)O</smiles> is the D-enantiomer of 3-phosphoglyceric acid It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glycerate(3-).


The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC</smiles> <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC</smiles> is methyl tumonoate A. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>C[C@H](C1=CNC2=CC=CC=C21)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an indolyl carboxylate ester obtained by formal condensation of one of the primary hydroxy groups of D-arabinitol with the carboxy group of (2R)-2-(indol-3-yl)propanoic acid. It has a role as a plant metabolite, a fungal metabolite and a plant growth regulator. It is a pentitol derivative and an indolyl carboxylate ester. It derives from a D-arabinitol.


The molecule <smiles>CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O</smiles> <smiles>CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O</smiles> is tumonoic acid G. It has the role of metabolite . It is also related to or classified as depsipeptide  .


The molecule <smiles>CCNc1nc(NC(C)C)nc(SC)n1</smiles> <smiles>CCNc1nc(NC(C)C)nc(SC)n1</smiles> is A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively. It has the role of herbicide . It has the role of environmental contaminant . It is also related to or classified as diamino-1,3,5-triazine , methylthio-1,3,5-triazine .


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCC[NH2+]1</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Pro-Ala.


The molecule <smiles>[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is ADP-D-glycero-D-manno-heptose. It has the role of Escherichia coli metabolite . It is a conjugate acid of ADP-D-glycero-D-manno-heptose(2-) . It is also related to or classified as ADP-glycero-D-manno-heptose .


The molecule <smiles>CCCCCCCCC(C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CCCCCCCCC(C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is tumonoic acid F. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>CC[C@H](C)C(=O)CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-1 (X). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.


The molecule <smiles>[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@@H](CC)O)O1</smiles> <smiles>[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@@H](CC)O)O1</smiles> is an epoxy hydroxyeicosapentaenoate anion arising from deprotonation of the carboxylic acid function of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as icosanoid anion .


The molecule <smiles>CCCCC(C)\C=C(/C)[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CCCCC(C)\C=C(/C)[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is tumonoic acid E. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12</smiles> <smiles>C\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12</smiles> is the L-enantiomer of lupinic acid. It is a conjugate acid of L-lupinate . It is also related to or classified as lupinic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as 4-saturated trans-2-enoyl-CoA(4-)  .


The molecule <smiles>CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5</smiles> is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is an imidazoquinoline, a nitrile, a member of quinolines, a ring assembly and a member of ureas.


The molecule <smiles>OC(C(CCS(O)(=O)=O)N)=O</smiles> <smiles>OC(C(CCS(O)(=O)=O)N)=O</smiles> is A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. Its functional parent is homocysteine . It is also related to or classified as amino sulfonic acid , carboxyalkanesulfonic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)O[C@@H](C)C(O)=O</smiles> <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)O[C@@H](C)C(O)=O</smiles> is tumonoic acid C. It has the role of metabolite . It is also related to or classified as depsipeptide  .


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O</smiles> is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.


The molecule <smiles>COC(=O)C[C@@H]1C2=CC(=C(C=C2OC3=C1C4=C(C[C@H]([C@H](O4)C5=CC(=C(C=C5)O)O)O)C(=C3)O)O)O</smiles> is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12R stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, a polyphenol, an organic heterotetracyclic compound, a methyl ester and a member of catechols.


The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O</smiles> <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O</smiles> is tumonoic acid B. It has the role of metabolite . It is also related to or classified as depsipeptide  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)NC(=N2)CC3=CC=C(C=C3)O</smiles> is a quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa. It has a role as a Penicillium metabolite. It is a member of quinazolines and a member of phenols.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is tumonoic acid A. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>C12=C3N(C=C(C(O)=O)C1=O)NCOC3=C(N4CCN(CC4)C)C(F)=C2</smiles> <smiles>C12=C3N(C=C(C(O)=O)C1=O)NCOC3=C(N4CCN(CC4)C)C(F)=C2</smiles> is A fluoroquinolone antibiotic that is 7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline substituted at positions 6, 9 and 10 by carboxy, fluoro and 4-methylpiperazin-1-yl groups, respectively. A synthetic, broad spectrum bactericidal agent, it is used in veterinary medicine, although its mechanism of action is not thoroughly understood. It has the role of antibacterial drug .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monocarboxylic acid , N-alkylpiperazine , fluoroquinolone antibiotic .


The molecule <smiles>[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\C(CC)O)O1</smiles> <smiles>[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\C(CC)O)O1</smiles> is an icosanoid anion that is the conjugate base of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3. It is a conjugate base of an all-trans-decaprenyl diphosphate.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C</smiles> is A  triterpenoid that is decahydronaphthalene substituted by methyl groups at positions 1, 1, 4a and 6, hydroxy groups at positions 2 and 6 and a (6E,10E)-2,6,10-trimethyltrideca-2,6,10-trien-13-yl group at position 5. Isolated from resinous exudate of Pistacia lentiscus and Commiphora mukul, it exhibits cytotoxicity towards prostrate cancers. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as triterpenoid  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>C(C(CCC)C)(CCCC(C)C)C</smiles> <smiles>C(C(CCC)C)(CCCC(C)C)C</smiles> is A branched alkane consisting of decane bearing three methyl substituents at positions 2, 6 and 7. It is also related to or classified as alkane  .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)O)O</smiles> is a carnitinium that is the conjugate acid of (R)-carnitine. It is a conjugate acid of a (R)-carnitine. It is an enantiomer of a (S)-carnitinium.


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(CC(C)C)C=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(CC(C)C)C=O</smiles> is A  dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](O[C@H]2O[C@@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C\C</smiles> <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](O[C@H]2O[C@@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C\C</smiles> is Paulomycin B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(COP(=O)(O)O)N</smiles> is the ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain. It has a role as a human metabolite, an algal metabolite and a mouse metabolite. It is a phosphoethanolamine and a primary amino compound. It is a conjugate acid of an O-phosphonatoethanaminium(1-).