The molecule <smiles>[C@@H]1(OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(NC3=O)=O)O)O)[O-])(=O)[O-])[C@H](NC(C)=O)[C@@H]([NH3+])[C@H](O)[C@H](O1)C([O-])=O</smiles> <smiles>[C@@H]1(OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(NC3=O)=O)O)O)[O-])(=O)[O-])[C@H](NC(C)=O)[C@@H]([NH3+])[C@H](O)[C@H](O1)C([O-])=O</smiles> is A nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1</smiles> <smiles>CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1</smiles> is an organic anion obtained by deprotonation of the oxadiazolone ring of azilsartan medoxomil. It is also related to or classified as organic anion .


The molecule <smiles>[H][Se+]([H])[H]</smiles> <smiles>[H][Se+]([H])[H]</smiles> is selenonium. It is a conjugate acid of selane . It is also related to or classified as selenium hydride , onium cation .


The molecule <smiles>C1=CC(=C(C=C1O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is a glutathione conjugate, an aryl sulfide and a member of hydroquinones. It is a conjugate acid of a 2-(glutathion-S-yl)-1,4-hydroquinone(1-).


The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(=O)[O-])N</smiles> is a 3-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-aminobenzoylacetic acid; major species at pH 7.3. It is a conjugate base of a 2-aminobenzoylacetic acid.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\C=C(/C)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\C=C(/C)CO</smiles> is A tetracyclic triterpenoid that is 5alpha-lanosta-8,24-diene substituted by a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits against herpes simplex virus. It has the role of metabolite . It has the role of anti-HSV-1 agent . It is also related to or classified as primary alcohol  .  It is also related to or classified as diketone  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>CCCCC\C=C\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>CCCCC\C=C\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 A trans,trans-2,3,4,5-tetradehydroacyl-CoA having trans,trans-deca-2,4-dienoyl as the S-acyl component. It is a conjugate acid of trans,trans-deca-2,4-dienoyl-CoA(4-) . It is also related to or classified as trans,trans-2,3,4,5-tetradehydroacyl-CoA  .


The molecule <smiles>[K+].CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1</smiles> <smiles>[K+].CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1</smiles> is an organic potassium salt that is the monopotassium salt of azilsartan medoxomil. A prodrug for azilsartan, it is used for treatment of hypertension. It has the role of antihypertensive agent . It has the role of prodrug . It has the role of angiotensin receptor antagonist . It is also related to or classified as organic potassium salt .


The molecule <smiles>C[C@@H]([C@@H](CCCCCC(=O)O)N)N</smiles> is the isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs. It is a conjugate acid of a (7R,8S)-7,8-diammoniononanoate.


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is octadecanoic acid substituted by a methyl group at position 16. It has a role as an animal metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid.


The molecule <smiles>[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> <smiles>[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> is A prostaglandin carboxylic acid anion resulting from the removal of the proton from the carboxy group of prostaglandin A2. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>Oc1cc(cc(O)c1O)C(=O)Oc1cc(O)c2CCC(Oc2c1)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(O)c1</smiles> <smiles>Oc1cc(cc(O)c1O)C(=O)Oc1cc(O)c2CCC(Oc2c1)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(O)c1</smiles> is A diester obtained by the formal condensation of gallic acid  with the hydroxy groups at positions 7 and 4' of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has the role of antiviral agent . It has the role of metabolite . Its functional parent is flavan .  It is also related to or classified as diester  . It is also related to or classified as gallate ester , trihydroxyflavan .


The molecule <smiles>CCCCC\C=C\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>CCCCC\C=C\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 A trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is also related to or classified as 6-saturated-trans,trans-2,4-dienoyl-CoA(4-)  . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> <smiles>CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid that is the N-(L-alpha-glutamyl) derivative of L-leucine. It has the role of human urinary metabolite . It is also related to or classified as glutamyl-L-amino acid .


The molecule <smiles>C[C@H]1CC[C@@H](C2=C1C(=CC(=C2)C)O)C(C)C</smiles> is a sesquiterpenoid consisting of 5,6,7,8-tetrahydronaphthalen-1-ol having two methyl substituents at the 3- and 8-positions, an isopropyl substituent at the 5-position and (+)-(5R,8S)-configuration. It is a sesquiterpenoid and a carbobicyclic compound. It derives from a hydride of a cadinane.


The molecule <smiles>CCOC(=O)C</smiles> is the acetate ester formed between acetic acid and ethanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester, an ethyl ester and a volatile organic compound.


The molecule <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)O)CC(=O)O</smiles> <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)O)CC(=O)O</smiles> is A member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18R stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is a conjugate acid of resolvin E2(1-) .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>Oc1cc(cc(O)c1O)C1CCc2c(O)cc(OC(=O)c3cc(O)c(O)c(O)c3)cc2O1</smiles> <smiles>Oc1cc(cc(O)c1O)C1CCc2c(O)cc(OC(=O)c3cc(O)c(O)c(O)c3)cc2O1</smiles> is A gallate ester obtained by the formal condensation of gallic acid with the hydroxy group at position 7 of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has the role of antiviral agent . It has the role of metabolite . Its functional parent is flavan . It is also related to or classified as gallate ester , tetrahydroxyflavan .


The molecule <smiles>CCC\C=C\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>CCC\C=C\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 A trans,trans-2,3,4,5-tetradehydroacyl-CoA having trans,trans-octa-2,4-dienoyl as the S-acyl component. It is a conjugate acid of trans,trans-octa-2,4-dienoyl-CoA(4-) . It is also related to or classified as trans,trans-2,3,4,5-tetradehydroacyl-CoA  .


The molecule <smiles>CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1</smiles> <smiles>CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of azilsartan with the hydroxy group of 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one. A prodrug for azilsartan, it is used for treatment of hypertension. It has the role of antihypertensive agent . It has the role of prodrug . It has the role of angiotensin receptor antagonist . Its functional parent is azilsartan . It is a conjugate acid of azilsartan medoxomil(1-) .      It is also related to or classified as carboxylic ester  . It is also related to or classified as benzimidazoles , aromatic ether , dioxolane , 1,2,4-oxadiazole , cyclic carbonate ester .


The molecule <smiles>CC[NH2+]CC</smiles> is a secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. It is a conjugate acid of a diethylamine.


The molecule <smiles>C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3CCOC3=O)CCC=C2C(=O)O)C</smiles> is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 2-(2-oxotetrahydrofuran-3-yl)ethyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a diterpenoid, a carbobicyclic compound, a gamma-lactone, a monocarboxylic acid and a member of octahydronaphthalenes.


The molecule <smiles>O=C1NC(C(=O)NC1C(C)C)C</smiles> <smiles>O=C1NC(C(=O)NC1C(C)C)C</smiles> is (3xi,6xi)-Cyclo(alanylvalyl). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(C(=O)c4cc(O)c(O)c(O)c4)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(C(=O)c4cc(O)c(O)c(O)c4)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A quercetin O-glucoside in which quercetin is attached to a alpha-L-arabinofuranosyl group at position 3 via a glycosidic linkage while the hydroxy group at position 5 is replaced by a galloyl group. Isolated from the young leaves of Calycolpus warscewiczianus, it exhibits activity against a chloroquine-resistant strain of Plasmodium falciparum. It has the role of metabolite . It has the role of antiplasmodial drug . Its functional parent is gallic acid .  It is also related to or classified as alpha-L-arabinofuranoside  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .


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](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[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](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, joined sequentially via beta(1->3), beta(1->3), and beta(1->4) linkages. beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc with beta-configuration at the anomeric centre of the reducing-end N-acetylglucosamine residue. It has the role of epitope . It is also related to or classified as beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC(OC)=C(OC)C=C3)(O)(=O)=O</smiles> <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC(OC)=C(OC)C=C3)(O)(=O)=O</smiles> is Quercetin 7,3',4'-trimethyl ether 3-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A a galloyl beta-D-glucose compound having a galloyl group at the 6-position. Isolated from the leaves of Sapium sebiferum, it exhibits antihypertensive activity. It has the role of metabolite . It has the role of antihypertensive agent . It is also related to or classified as galloyl beta-D-glucose , gallate ester .


The molecule <smiles>CCC\C=C\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>CCC\C=C\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 A trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-octa-2,4-dienoyl-CoA; major species at pH 7.3. It is also related to or classified as 6-saturated-trans,trans-2,4-dienoyl-CoA(4-)  . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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]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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O</smiles> is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine, all linked (1->3). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NC1=CC=CC=C1</smiles> is a fatty amide conjugate of alpha-linolenic acid and aniline. It is an anilide and a fatty amide. It derives from an alpha-linolenic acid.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a tripeptide composed of L-methionine, L-alanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-methionine, a L-alanine and a L-aspartic acid.


The molecule <smiles>COc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc(O)c2C(=O)c3c(O)cccc3C(=O)c12</smiles> <smiles>COc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc(O)c2C(=O)c3c(O)cccc3C(=O)c12</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2. Isolated from the roots of  Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of antiplasmodial drug .     It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as monomethoxybenzene , polyphenol , resorcinols , ring assembly , methyl ketone , aromatic ketone .


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A UDP-amino sugar having N-acetyl-beta-L-fucosamine as the amino sugar component. It is a conjugate acid of UDP-N-acetyl-beta-L-fucosamine(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>OC[C@H](O)[C@H](CO)[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O</smiles> <smiles>OC[C@H](O)[C@H](CO)[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O</smiles> is A gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has the role of MRI contrast agent . It is also related to or classified as gadolinium coordination entity .


The molecule <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)O)CC(=O)[O-]</smiles> <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)O)CC(=O)[O-]</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of resolvin E2, 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 , polyunsaturated fatty acid 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/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as octaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid.


The molecule <smiles>Oc1ccccc1CC=C</smiles> <smiles>Oc1ccccc1CC=C</smiles> is A member of the class of  phenols that is phenol carrying an allyl group at position 2. It has the role of antifungal agrochemical . It is also related to or classified as phenols  .


The molecule <smiles>C[C@@H](O)[C@@H](O)\C=C\C=C\c1ncccc1C</smiles> <smiles>C[C@@H](O)[C@@H](O)\C=C\C=C\c1ncccc1C</smiles> is A diol that is hepta-4,6-diene-2,3-diol substituted by a 3-methylpyridin-2-yl group at position 7 (the 2R,3S,4E,6E stereoisomer). It is isolated from the culture broth of Kitasatospora sp. IFM10917 and exhibits cytotoxicity against human colon carcinoma cells. It has the role of metabolite . It has the role of antineoplastic agent . 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 pyridines .


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>Cc1ncc(n1CCO)[N+]([O-])=O</smiles> <smiles>Cc1ncc(n1CCO)[N+]([O-])=O</smiles> is A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. It has the role of radiosensitizing agent . It has the role of antiamoebic agent . It has the role of antimicrobial agent . It has the role of antiparasitic agent . It has the role of xenobiotic . It has the role of antibacterial drug . It has the role of prodrug . It has the role of antitrichomonal drug . It has the role of environmental contaminant . It is also related to or classified as primary alcohol  . It is also related to or classified as imidazoles , C-nitro compound .


The molecule <smiles>CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(O)=O</smiles> <smiles>CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(O)=O</smiles> is A carbamate ester that is the N-[1-(isobutyryloxy)ethoxy]carbonyl derivative of [1-(aminomethyl)cyclohexyl]acetic acid. The prodrug for gabapentin, used for treatment of neuropathic pain and restless legs syndrome. It has the role of anticonvulsant . It has the role of calcium channel blocker . It has the role of prodrug . Its functional parent is gamma-aminobutyric acid . Its functional parent is gabapentin .    It is also related to or classified as carboxylic ester  . It is also related to or classified as carbamate ester , monocarboxylic acid , acetal .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]6CCC(=O)N6</smiles> is a thirteen-membered polypeptide consisting of p-Glu, Arg, Pro, Arg, Leu, Ser, His, Lys, Gly, Pro, Met, Pro and Phe residues joined in sequence. It has a role as an apoptosis inhibitor, a neuroprotective agent and a human metabolite. It is a tautomer of a [Pyr1]apelin-13(2+).


The molecule <smiles>C(C[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)N)CN</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-aspartic acid.


The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1ccc2OCOc2c1</smiles> <smiles>COc1ccc(cc1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1ccc2OCOc2c1</smiles> is A lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2R,3R,4S,5S stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as lignan  . It is also related to or classified as oxolanes , benzodioxoles , dimethoxybenzene .


The molecule <smiles>NC(=O)c1cccc2nc3ccccc3nc12</smiles> <smiles>NC(=O)c1cccc2nc3ccccc3nc12</smiles> is an  aromatic amide that is phenazine substituted at C-1 with a carbamoyl group. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as phenazines , aromatic amide .


The molecule <smiles>CP(O)(=O)O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>CP(O)(=O)O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A ribose triphosphate that is alpha-D-ribose having a triphosphate group at position 5 as well as a methylphosphonate group at position 1. It is a conjugate acid of alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-) . It is also related to or classified as ribose triphosphate , organic phosphonate .


The molecule <smiles>CS(=N)(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-methionine sulfoximine; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfoximine.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)CO</smiles> is an anthocyanidin glycoside that is pelargonidin in which the two phenolic hydrogens at positions 3 and 5 have been replaced by beta-D-glucosyl residues. It has the role of plant metabolite . Its functional parent is pelargonidin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyphenol , anthocyanidin glycoside .


The molecule <smiles>COc1ccc(cc1OC)[C@@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc2OCOc2c1</smiles> <smiles>COc1ccc(cc1OC)[C@@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc2OCOc2c1</smiles> is A lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2S,3R,4R,5R stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as lignan  . It is also related to or classified as oxolanes , benzodioxoles , dimethoxybenzene .


The molecule <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has the role of nonionic surfactant . It is a conjugate acid of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as glycolipid  .


The molecule <smiles>CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is also related to or classified as organophosphate oxoanion , organophosphonate oxoanion .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)CO)O)/C)/C)C</smiles> is a class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a secondary alcohol and a primary alcohol. It derives from a 7-deacetoxyyanuthone A.


The molecule <smiles>C[C@H](CC(=O)O)O</smiles> is the R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics. It is a sex pheremone in the European spider Linyphia triangularis. It has a role as a human metabolite, a pheromone and a fungal metabolite. It is a ketone body and a 3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutyrate. It is an enantiomer of a (S)-3-hydroxybutyric acid.


The molecule <smiles>CC(=O)NCC(O)=O</smiles> <smiles>CC(=O)NCC(O)=O</smiles> is an N-acylglycine where the acyl group is specified as acetyl. It has the role of human metabolite . It is a conjugate acid of N-acetylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as N-acetyl-amino acid .


The molecule <smiles>COc1cc(ccc1O)[C@@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1</smiles> is A lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4 (relatively trans configuration), a 3,4-dimethoxyphenyl moiety at position 5 (relatively trans to the methyl group at position 4) and a 4-hydroxy-3-methoxyphenyl group at position 2 (relatively cis to the methyl group at position 3). Isolated from  the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes , methoxybenzenes .


The molecule <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CP([O-])([O-])=O</smiles> <smiles>CP([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of methylphosphonic acid. It is also related to or classified as organophosphonate(2-)  .


The molecule <smiles>CN(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=CC=C5)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.


The molecule <smiles>O(C[C@H]1O[C@H](C[C@@H]1O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H](C4)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O</smiles> <smiles>O(C[C@H]1O[C@H](C[C@@H]1O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H](C4)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O</smiles> is A 5'-phospho-(3'->5')-dinucleotide composed from two dAMP residues. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide .


The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCCCC(=O)O)OO</smiles> is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate.


The molecule <smiles>CN(CC(=O)[O-])C(=O)C[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of glycylsarcosine. Major microspecies at pH 7.3. It is a tautomer of a glycylsarcosine.


The molecule <smiles>OC(=O)CCCC#CC#CCCCCCCCCCCCc1ccco1</smiles> <smiles>OC(=O)CCCC#CC#CCCCCCCCCCCCc1ccco1</smiles> is an acetylenic fatty acid that is nonadeca-5,7-diynoic acid substituted by a furan-2-yl group at position 19. Isolated from Polyalthia evecta, it exhibits anti-HSV-1 and antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug . It has the role of anti-HSV-1 agent . It is also related to or classified as furans , acetylenic fatty acid .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group. It is a N-glycosylpyrrolopyrimidine, a ribonucleotide and a nucleoside 3',5'-cyclic phosphate. It derives from a tubercidin.


The molecule <smiles>CP(O)(=O)O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>CP(O)(=O)O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A ribose monophosphate that is alpha-D-ribose having a monophosphate group at position 5 as well as a methylphosphonate group at position 1. It is a conjugate acid of alpha-D-ribose 1-methylphosphonate 5-phosphate(3-) . It is also related to or classified as ribose monophosphate , organic phosphonate .


The molecule <smiles>CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)CO</smiles> is a diterpenoid that is 1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a primary alcohol, a diterpenoid and a member of p-quinones.


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N</smiles> is a dipeptide formed from L-histidine and L-alanine residues. It has a role as a metabolite. It is a tautomer of a His-Ala zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O</smiles> is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a heptadecanoic acid and a hexadecasphing-4-enine.


The molecule <smiles>CC(C)=CCc1c(O)c2c(occ(-c3ccc(O)c(O)c3)c2=O)c2CC(Oc12)C(C)(C)O</smiles> <smiles>CC(C)=CCc1c(O)c2c(occ(-c3ccc(O)c(O)c3)c2=O)c2CC(Oc12)C(C)(C)O</smiles> is A hydroxyisoflavone that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a hydroxy group at position 5, a 3,4-dihydroxyphenyl group at position 3, a 2-hydroxypropan-2-yl group at position 8 and a prenyl group at position 6. Isolated from Millettia pachycarpa, it exhibits anti-estrogenic activity. It has the role of metabolite . It has the role of anti-estrogen . It is also related to or classified as tertiary alcohol  . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)CCCC(=O)[O-]</smiles> is an oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, a medium-chain fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 5-oxohexanoic acid.


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(O)=O</smiles> is A D-ribose 1,5-diphosphate in which the anomeric centre has alpha-configuration. It is a conjugate acid of alpha-D-ribose 1,5-bisphosphate(4-) . It is also related to or classified as D-ribose 1,5-bisphosphate  .


The molecule <smiles>C(C(C(=O)[O-])Br)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy goups of bromosuccinic acid. It derives from a succinate(2-). It is a conjugate base of a bromosuccinic acid.


The molecule <smiles>[H][C@]1(O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](Oc3c(O)cc(O)cc3CO)[C@H](O)[C@H]2OC(=O)\C=C\C=C\CC(O)\C=C\C=C\CCCCC)[C@H](O)[C@H]1O)[C@H](O)COC(=O)\C=C\C=C/CCC(O)CC</smiles> <smiles>[H][C@]1(O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](Oc3c(O)cc(O)cc3CO)[C@H](O)[C@H]2OC(=O)\C=C\C=C\CC(O)\C=C\C=C\CCCCC)[C@H](O)[C@H]1O)[C@H](O)COC(=O)\C=C\C=C/CCC(O)CC</smiles> is A carbohydrate-containing antibiotic isolated from the fermentation broth of Trichothecium sp. It exhibits marked antifungal activity against the Candida species. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid . Its functional parent is (2E,4Z)-8-hydroxydeca-2,4-dienoic acid .   It is also related to or classified as glycoside  . 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 benzyl alcohols , carbohydrate-containing antibiotic , resorcinols , disaccharide derivative .


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 A GDP-D-glucose having alpha-configuration at the anomeric centre. It is a conjugate acid of GDP-alpha-D-glucose(2-) . It is also related to or classified as GDP-D-glucose  .


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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>N#Cc1cnccn1</smiles> <smiles>N#Cc1cnccn1</smiles> is cyanopyrazine. It is also related to or classified as nitrile  . It is also related to or classified as pyrazines .


The molecule <smiles>CNC1=CC=CC=C1C(=O)OC</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of N-methylanthranilic acid with methanol. It has a role as a fungal metabolite, a plant metabolite and an animal metabolite. It is a benzoate ester, a methyl ester, a secondary amino compound and a substituted aniline. It derives from a N-methylanthranilic acid.


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate.


The molecule <smiles>COC1=C(O)c2c(O)cc(C)c3c(O)cc(O)c(C1=O)c23</smiles> <smiles>COC1=C(O)c2c(O)cc(C)c3c(O)cc(O)c(C1=O)c23</smiles> is an organic tricyclic compound that is 1H-phenalen-1-one which is substituted by hydroxy groups at positions 3,4,7, and 9, by a methoxy group at position 2, and by a methyl group at position 6. It is a collagenase inhibitor produced by Aspergillus niger. It has the role of EC 3.4.24.3 (microbial collagenase) inhibitor . It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as organic tricyclic compound .


The molecule <smiles>C[Se+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[Se+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A selenomethionine consisting of L-selenomethionine having an adenosyl group attached to the selenium. It has the role of mouse metabolite . It is also related to or classified as adenosines , organic cation , selenomethionines .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)\C=C/C2=O)[C@H](O)C1=C</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)\C=C/C2=O)[C@H](O)C1=C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>C12=NNN=C1N=C(NC2=O)N</smiles> is a triazolopyrimidine that consists of 3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing amino and oxo substituents at positions 5 and 7 respectively. It has a role as an antimetabolite, an antineoplastic agent and an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor. It is a member of triazolopyrimidines and a nucleobase analogue.


The molecule <smiles>C\C=C\c1c(O)c(O)cc2OC(=O)[C@](C)(NC(=O)\C=C\C(O)=O)c12</smiles> <smiles>C\C=C\c1c(O)c(O)cc2OC(=O)[C@](C)(NC(=O)\C=C\C(O)=O)c12</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a propenyl group at position 4, hydroxy groups at positions 5 and 6, methyl group at position 3 and a [(2E)-3-carboxyprop-2-enoyl]nitrilo group at position 3. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of EC 3.5.1.88 (peptide deformylase) inhibitor . It has the role of Aspergillus metabolite .    It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , polyphenol , dicarboxylic acid monoamide , 1-benzofurans .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside consisting of cis-2-coumaric acid having a beta-D-glucosyl residue attached to the phenolic hydroxy group. Its functional parent is cis-2-coumaric acid . It is a conjugate acid of 2-(beta-D-glucosyloxy)-cis-cinnamate . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C/C(=C/C(=O)[H])/CO</smiles> <smiles>C/C(=C/C(=O)[H])/CO</smiles> is an enal that is 3-methylbut-2-enal carrying a hydroxy substituent at position 4 (the Z-geoisomer. It is also related to or classified as primary allylic alcohol  . It is also related to or classified as enal  .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@H](O)C1=C</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@H](O)C1=C</smiles> is A  cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>C1=CC(=C(C(=C1CNNC(=O)C(CO)[NH3+])O)O)O</smiles> is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide.


The molecule <smiles>COc1ccc2c3O[C@](C)(CC\C=C(/C)Cc4cc(C)co4)[C@@H](C)c3c(=O)oc2c1</smiles> <smiles>COc1ccc2c3O[C@](C)(CC\C=C(/C)Cc4cc(C)co4)[C@@H](C)c3c(=O)oc2c1</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as furanocoumarin , furans , sesquiterpenoid , aromatic ether .


The molecule <smiles>CCCCCCCc1cc(O)c2ccccc2n1</smiles> <smiles>CCCCCCCc1cc(O)c2ccccc2n1</smiles> is A monohydroxyquinoline that is 4-hydroxyquinoline bearing an additional heptyl substituent at position 2. It has the role of metabolite . It has the role of antibacterial agent . It has the role of iron chelator . It has the role of signalling molecule . It is also related to or classified as monohydroxyquinoline .


The molecule <smiles>C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C(O)=O</smiles> <smiles>C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C(O)=O</smiles> is A member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17S-stereoisomer). It has the role of estrogen receptor agonist . It has the role of anti-inflammatory agent . It has the role of anti-obesity agent . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is a conjugate acid of resolvin D2(1-) .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C(=O)\C(C)=C\1</smiles> <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C(=O)\C(C)=C\1</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)C)C</smiles> is a pentacyclic triterpenoid with formula C30H48O2, originally isolated from the leaves of Syzygium formosanum. It has a role as a plant metabolite and an antibacterial agent. It is a pentacyclic triterpenoid, a cyclic terpene ketone and an aliphatic aldehyde. It derives from a hydride of a friedelane.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)OP(=O)(O)OCCN)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a linear tetrasaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsB mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.


The molecule <smiles>C[C@H]1c2c(O[C@]1(C)CC\C=C(/C)CC(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> <smiles>C[C@H]1c2c(O[C@]1(C)CC\C=C(/C)CC(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-3(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as ketone  .   It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin , sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS([O-])(=O)=O)C1OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS([O-])(=O)=O)C1OC(=O)CCCCCCCCCCCCCCC</smiles> is an organosulfate oxoanion that is the conjugate base of 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)C1=C</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)C1=C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)CCN)NC=O</smiles> is a hydroxykynurenamine that is 5-hydroxykynurenamine with the hydrogen on the aryl amine replaced by a formyl group. It has a role as a metabolite and a mouse metabolite. It derives from a 5-hydroxykynurenamine.


The molecule <smiles>CC(=O)/C=C\\C(=O)O</smiles> is a 4-oxo monocarboxylic acid that is (Z)-pent-2-enoic acid in which the 4-position has been oxidised to the corresponding ketone. It derives from a pent-2-enoic acid.


The molecule <smiles>CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N</smiles> is a secondary amino compound that is ammonia in which nitrogen is substituted by a 1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl group and a 2-(2-ethoxyphenoxy)ethyl group. It is a secondary amino compound, a sulfonamide and an aromatic ether.


The molecule <smiles>C[C@@H]1c2c(O[C@]1(C)CC\C=C(/C)CC(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> <smiles>C[C@@H]1c2c(O[C@]1(C)CC\C=C(/C)CC(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-3(E)-7-nonadien-6-onyl moiety at position 2. Isolated from the roots of  Ferula fukanensis, it exhibits inhibitory effect on the production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as ketone  .   It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin , sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-dimyristoylphosphatidic acid; major species at pH 7.3. It is also related to or classified as phosphatidate(2-)  .


The molecule <smiles>C[C@@H](O)[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@@H]([C@H]3C2=CO1)C(=O)O[C@H](C)[C@H]4C</smiles> <smiles>C[C@@H](O)[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@@H]([C@H]3C2=CO1)C(=O)O[C@H](C)[C@H]4C</smiles> is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has the role of Chaetomium metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  .   It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound , azaphilone .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C(C(=O)C5)C)C)CC(=O)OC)C)C)OC(=O)C</smiles> is a limonoid that is salannin in which the furanyl group at position 17 is replaced by an oxo group. Isolated from Azadirachta indica, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent. It is a limonoid, an organic heteropentacyclic compound, an acetate ester, a cyclic terpene ketone, an enone and a methyl ester. It derives from a tiglic acid and a salannin.


The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C.CC(C)[NH3+]</smiles> is an organoammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapyr with isopropylamine. It contains an isopropylaminium and a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr-isopropylammonium.


The molecule <smiles>COc1ccc2c3O[C@](C)(CC\C=C(/C)Cc4cc(C)co4)[C@H](C)c3c(=O)oc2c1</smiles> <smiles>COc1ccc2c3O[C@](C)(CC\C=C(/C)Cc4cc(C)co4)[C@H](C)c3c(=O)oc2c1</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by methoxy group at position 7, methyl group at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as furanocoumarin , furans , sesquiterpenoid , aromatic ether .


The molecule <smiles>CC\C=C/CC(=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>CC\C=C/CC(=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 A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (Z)-hex-3-enoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>COc1c(O)c2OC(=O)c3c(C)c(Cl)c(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C</smiles> <smiles>COc1c(O)c2OC(=O)c3c(C)c(Cl)c(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C</smiles> is A member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2,  hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of Chaetomium metabolite . It is also related to or classified as aldehyde  .    It is also related to or classified as organochlorine compound  . It is also related to or classified as enone  . It is also related to or classified as polyphenol , organic heterotricyclic compound , aromatic ether , depsidones , aromatic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 36:0 in which both phosphatidyl acyl groups are specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid.


The molecule <smiles>COc1ccc2c3O[C@H](C)[C@](C)(CC\C=C(/C)Cc4cc(C)co4)c3c(=O)oc2c1</smiles> <smiles>COc1ccc2c3O[C@H](C)[C@](C)(CC\C=C(/C)Cc4cc(C)co4)c3c(=O)oc2c1</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as furanocoumarin , furans , sesquiterpenoid , aromatic ether .


The molecule <smiles>[H]C(C([O-])=O)=C(C)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> <smiles>[H]C(C([O-])=O)=C(C)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> is A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O</smiles> is a uroporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a uroporphyrinogen I(8-).


The molecule <smiles>COc1c(O)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C</smiles> <smiles>COc1c(O)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C</smiles> is A member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of Chaetomium metabolite . It is also related to or classified as aldehyde  .    It is also related to or classified as enone  . It is also related to or classified as polyphenol , organic heterotricyclic compound , aromatic ether , depsidones , aromatic ketone .


The molecule <smiles>C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C([O-])=O</smiles> <smiles>C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of resolvin D2, 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 docosanoid anion , hydroxy fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]1CC(CC2)(C)C)C</smiles> is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 6beta positions have been replaced by hydroxy groups. Found in the seeds of the downy thorn-apple, Datura innoxia. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.


The molecule <smiles>COc1ccc2c3O[C@@H](C)[C@](C)(CC\C=C(/C)Cc4cc(C)co4)c3c(=O)oc2c1</smiles> <smiles>COc1ccc2c3O[C@@H](C)[C@](C)(CC\C=C(/C)Cc4cc(C)co4)c3c(=O)oc2c1</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as furanocoumarin , furans , sesquiterpenoid , aromatic ether .


The molecule <smiles>CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C</smiles> is a member of the class of mesoporphyrins obtained by formal hydrogenation of the two vinyl groups in protoporphyrin.


The molecule <smiles>Cc1cc(O)c(C=O)c2Oc3cc4OC(C)(C)CC(=O)c4c(C)c3OC(=O)c12</smiles> <smiles>Cc1cc(O)c(C=O)c2Oc3cc4OC(C)(C)CC(=O)c4c(C)c3OC(=O)c12</smiles> is A member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of Chaetomium metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as phenols  . It is also related to or classified as organic heterotetracyclic compound , depsidones .


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)OC)COC</smiles> is a diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species. It has a role as an antifeedant and a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a diol. It derives from a hydride of an aconitane.


The molecule <smiles>C[C@@H]1c2c(O[C@]1(C)CCC\C(C)=C/C(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> <smiles>C[C@@H]1c2c(O[C@]1(C)CCC\C(C)=C/C(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as ketone  .   It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin , sesquiterpenoid .


The molecule <smiles>O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1</smiles> <smiles>O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1</smiles> is A dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group.  It is also related to or classified as phthalimides  . It is also related to or classified as piperidones .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidyl-L-serine in which the phosphatidyl acyl groups are both myristoyl. It is a phosphatidyl-L-serine and a tetradecanoate ester.


The molecule <smiles>C[C@@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@H]1C)-c1c(O)cc(O)c2c(O)c3c(cc12)oc(C)c(C)c3=O</smiles> <smiles>C[C@@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@H]1C)-c1c(O)cc(O)c2c(O)c3c(cc12)oc(C)c(C)c3=O</smiles> is A  biaryl that is 2,3-dihydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3'. It has been isolated from Chaetomium gracile. It has the role of Chaetomium metabolite . It is also related to or classified as phenols  . It is also related to or classified as biaryl , benzochromenone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxohenicosyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.


The molecule <smiles>C[C@H]1c2c(O[C@]1(C)CCC\C(C)=C/C(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> <smiles>C[C@H]1c2c(O[C@]1(C)CCC\C(C)=C/C(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as ketone  .   It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin , sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O</smiles> is an ionic phospholipid obtained by deprotonation of the free carboxy group of 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is also related to or classified as anionic phospholipid .


The molecule <smiles>[H][C@@]1(CCC[C@H](C)O1)CC1Cc2cc(O)cc(O)c2C(=O)O1</smiles> <smiles>[H][C@@]1(CCC[C@H](C)O1)CC1Cc2cc(O)cc(O)c2C(=O)O1</smiles> is A member of the class of  isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [6-methyltetrahydro-2H-pyran-2-yl]methyl group at position 3. It has been isolated from the fungus Chaetomium globosum and Aspergillus flavus. It has the role of antifungal agent . It has the role of antiplasmodial drug . It has the role of Aspergillus metabolite . It has the role of Chaetomium metabolite . It is also related to or classified as pyrans , resorcinols , isocoumarins .


The molecule <smiles>CC1=NC=C(C(=C1O)C=NCCCC[C@@H](C(=O)O)N)COP(=O)(O)O</smiles> is an L-lysine derivative that is the aldimine obtained via formal condensation of the side-chain amino group of L-lysine with the carbonyl group of pyridoxal phosphate. It is a L-lysine derivative, an organic phosphate, an aldimine, a member of methylpyridines and a monohydroxypyridine. It derives from a pyridoxal.


The molecule <smiles>C1(C(=O)NC(=O)N1)N=C(N)N</smiles> is an imidazolidine-2,4-dione substituted by a guanidino group at position 5. It is a member of guanidines and an imidazolidine-2,4-dione. It derives from a hydantoin.


The molecule <smiles>C[C@@H]1c2c(O[C@]1(C)CCC\C(C)=C\C(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> <smiles>C[C@@H]1c2c(O[C@]1(C)CCC\C(C)=C\C(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as ketone  .   It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin , sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC([O-])=O</smiles> is an anionic phospholipid that is the conjugate base of 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is also related to or classified as oxidized glycerophosphocholine zwitterion  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as anionic phospholipid .


The molecule <smiles>C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt+2]</smiles> is a platinum coordination entity with cis square-planar geometry in which platinum(II) is coordinated to two ammonia ligands and a bidentate cyclobutane-1,1-dicarboxylate ligand. It has a role as a mutagen and an antineoplastic agent. It contains a cyclobutane-1,1-dicarboxylate(2-).


The molecule <smiles>COc1cc(O)c2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c1</smiles> <smiles>COc1cc(O)c2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c1</smiles> is A trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 4 and 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Chaetomium globosum and other fungal species. It has the role of fungal metabolite . It has the role of Chaetomium metabolite . It is also related to or classified as aromatic ether , trihydroxyanthraquinone .


The molecule <smiles>C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O</smiles> is an organic heteropentacyclic compound. It has a role as a mu-opioid receptor antagonist and an opioid analgesic. It derives from a hydride of a morphinan.


The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\C/C=C\\CC=C)O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA.


The molecule <smiles>C[C@H]1c2c(O[C@]1(C)CCC\C(C)=C\C(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> <smiles>C[C@H]1c2c(O[C@]1(C)CCC\C(C)=C\C(=O)C=C(C)C)c1ccc(O)cc1oc2=O</smiles> is A furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor .   It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin , sesquiterpenoid , aromatic ketone .


The molecule <smiles>C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A glycosylrhamnose consisting of L-rhamnose having an alpha-D-glucosyl residue attached at the 3-position. It is also related to or classified as glycosylrhamnose .


The molecule <smiles>C\C=C\CCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> <smiles>C\C=C\CCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> is A member of the class of benzaldehydes that is benzaldehyde substituted by hydroxy groups at positions 3 and 6, a prenyl group at position 5 and a a hept-5-en-1-yl at position 2. Isolated from Chaetomium globosum and other fungal species, it exhibits radical scavenging activities. It has the role of radical scavenger . It has the role of fungal metabolite . It has the role of Chaetomium metabolite .  It is also related to or classified as hydroquinones  . It is also related to or classified as benzaldehydes .


The molecule <smiles>C1=CC(=CC(=C1)O)CCC2=CC(=CC(=C2)O)O</smiles> is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3' and 5. It has a role as a plant metabolite. It is a member of resorcinols, a polyphenol and a diphenylethane. It derives from a hydride of a 1,2-dihydrostilbene.


The molecule <smiles>NC(N)=NCCCCCCCN</smiles> <smiles>NC(N)=NCCCCCCCN</smiles> is A member of the class of guanidines in which the imino hydrogen of guanidine itself has been replaced by a 7-aminoheptyl group. It is an inhibitor of deoxyhypusine synthase activity (GO:0034038). It has the role of EC 2.5.1.46 (deoxyhypusine synthase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as guanidines , primary amino compound .


The molecule <smiles>COc1ccc2c(O)c(C(C)C(\C)=C\C\C=C(/C)Cc3cc(C)co3)c(=O)oc2c1</smiles> <smiles>COc1ccc2c(O)c(C(C)C(\C)=C\C\C=C(/C)Cc3cc(C)co3)c(=O)oc2c1</smiles> is A hydroxycoumarin that is 4-hydroxycoumarin substituted by a methoxy group ar position 7 and a 1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as furans , sesquiterpenoid , aromatic ether , hydroxycoumarin .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O</smiles> is the  organosulfate oxoanion formed by proton loss from the sulfate group of N-acetyl-6-O-sulfo-D-glucosamine. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>O1C(C1C#CC#CCCCCCCCC)CCCCCCCC(OC)=O</smiles> <smiles>O1C(C1C#CC#CCCCCCCCC)CCCCCCCC(OC)=O</smiles> is methyl 9,10-Epoxy-11,13-docosadiynoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(O)\C=C\C1CCc2c(O1)cc(CC=C(C)C)c(O)c2C=O</smiles> <smiles>CC(O)\C=C\C1CCc2c(O1)cc(CC=C(C)C)c(O)c2C=O</smiles> is A  chromenol that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a 3-hydroxybut-1-en-1-yl at position 2, a formyl group at position 5 and a prenyl group at position 7. Isolated from Chaetomium globosum, it exhibits radical scavenging and cytotoxic activity towards several tumour cell lines. It has the role of radical scavenger . It has the role of Chaetomium metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as chromenol .


The molecule <smiles>C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O</smiles> is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 5, 7 and 4' respectively. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan.


The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H](CCCCCCC(=O)O)OO</smiles> is the 8(R)-isomer of HPODE. It is a HPODE and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of an 8(R)-HPODE(1-).


The molecule <smiles>CC(c1c(O)c2ccc(O)cc2oc1=O)C(\C)=C\C\C=C(/C)CC(=O)C=C(C)C</smiles> <smiles>CC(c1c(O)c2ccc(O)cc2oc1=O)C(\C)=C\C\C=C(/C)CC(=O)C=C(C)C</smiles> is A hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effects on the production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as ketone  . It is also related to or classified as sesquiterpenoid , hydroxycoumarin .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of lipid IIA(3-) . It is also related to or classified as a lipid IIA(2-)  . It is also related to or classified as lipid A oxoanion .


The molecule <smiles>CC[C@H](C)\C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1</smiles> <smiles>CC[C@H](C)\C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1</smiles> is an  azaphilone that is 6,6a-dihydro-8H-furo[2,3-h]isochromen-6,8(6aH)-dione substituted by an acetyl group at position 9, a chloro group a position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3 and a methyl group at position 6a.  Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has the role of antifungal agent . It has the role of Chaetomium metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone , methyl ketone .


The molecule <smiles>CC1=C(C=CC2=C1N=C(N2C)NC3=C(C=C(C=C3)F)F)OC4=CC(=NC=C4)NC(=O)C</smiles> is a memger of the class of benzimidazoles that is benzimidazole that is substituted by methyl groups at positions 1 and 4, by a 2,4-difluoroanilino group at position 2, and by a (2-acetamidopyridin-4-yl)oxy group at position 5. It is a type II JAK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of acetamides, a member of pyridines, a difluorobenzene, an aromatic ether, a secondary amino compound and an aromatic amine.


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a cardenolide glycoside that consists of strophanthidin having a beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl moiety attached at position 3. It is a 14beta-hydroxy steroid, a 19-oxo steroid, a 5beta-hydroxy steroid, a cardenolide glycoside, a steroid saponin and a steroid aldehyde. It derives from a strophanthidin.


The molecule <smiles>Oc1cc(O)c(Oc2cc(O)cc(O)c2Oc2cc(O)cc(O)c2-c2c(O)cc(O)cc2O)c(O)c1</smiles> <smiles>Oc1cc(O)c(Oc2cc(O)cc(O)c2Oc2cc(O)cc(O)c2-c2c(O)cc(O)cc2O)c(O)c1</smiles> is A phlorotannin that consists of biphenyl-2,2',4,4',6-pentol substituted by a 2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy substituent at position 6'. Isolated from the marine brown alga Ecklonia cava, it exhibits anti-allergic, antioxidant and hypoglycemic activities. It has the role of antioxidant . It has the role of metabolite . It has the role of hypoglycemic agent . It has the role of anti-allergic agent . Its functional parent is phloroglucinol . It is also related to or classified as aromatic ether , phlorotannin .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of two L-alanyl and an L-aspartic acid residue joined in sequence. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid.


The molecule <smiles>C[C@@H](CCO)\C=C(C)\C=C\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1</smiles> <smiles>C[C@@H](CCO)\C=C(C)\C=C\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1</smiles> is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has the role of antifungal agent . It has the role of Chaetomium metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , azaphilone , methyl ketone .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is an organic cation that is the conjugate acid of rhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rhodomycin D.


The molecule <smiles>C1C(=O)NC(=O)NC1=O</smiles> is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as an allergen and a xenobiotic. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).


The molecule <smiles>Cl.CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1</smiles> <smiles>Cl.CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1</smiles> is A hydrochloride salt resulting from the mixture of equimolar amounts of FR901469 and hydrogen chloride. It is isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antifungal agent . It is also related to or classified as hydrochloride .


The molecule <smiles>COc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> <smiles>COc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of oroxylin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antineoplastic agent . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC[C@H](C)\C=C(C)\C=C\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1</smiles> <smiles>CC[C@H](C)\C=C(C)\C=C\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1</smiles> is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has the role of antifungal agent . It has the role of Chaetomium metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , azaphilone , methyl ketone .


The molecule <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is conjugate acid of dihydrostreptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of dihydrostreptomycin 6-phosphate . It is also related to or classified as organic cation .


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O</smiles> is a pentamethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3', 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite, a plant metabolite and an antileishmanial agent. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a myricetin.


The molecule <smiles>C[C@H]1C[C@@H](NC(=O)\C=C/[C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C\C=C(C)\C=C\[C@H]1O[C@](C)(O)[C@H](O)[C@@]2(CO2)[C@@H]1O</smiles> <smiles>C[C@H]1C[C@@H](NC(=O)\C=C/[C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C\C=C(C)\C=C\[C@H]1O[C@](C)(O)[C@H](O)[C@@]2(CO2)[C@@H]1O</smiles> is A spiro-epoxide with potent cytotoxic activity against human tumour cells. It is isolated from Pseudomonas sp. no.2663. It has the role of antineoplastic agent . It has the role of bacterial metabolite .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , pyrans , cyclic hemiketal .


The molecule <smiles>C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. Its functional parent is D-galactopyranose . It is also related to or classified as amino sugar , dideoxyhexose derivative .


The molecule <smiles>C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@@H](C)[C@H](C)Oc3cc12</smiles> <smiles>C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@@H](C)[C@H](C)Oc3cc12</smiles> is A biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'S stereoisomer). It has been isolated from Chaetomium gracile. It has the role of Chaetomium metabolite . It is also related to or classified as phenols  . It is also related to or classified as biaryl , benzochromenone .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C</smiles> is a 3-oxo-Delta(4)-steroid that is progesterone in which the hydrogen at the 6beta-position is substituted by a hydroxy group. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a 6beta-hydroxy steroid.


The molecule <smiles>C[C@H]1C[C@@H](NC(=O)\C=C/[C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C\C=C(C)\C=C\[C@H]1O[C@](C)(O)C[C@@]2(CO2)[C@@H]1O</smiles> <smiles>C[C@H]1C[C@@H](NC(=O)\C=C/[C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C\C=C(C)\C=C\[C@H]1O[C@](C)(O)C[C@@]2(CO2)[C@@H]1O</smiles> is A spiro-epoxide with potent anticancer activity that lowers the mRNA levels of oncogenes and tumour supressor genes. It is isolated from Pseudomonas sp. no.2663. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , pyrans , cyclic hemiketal .


The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H]([C@H](C)N)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O</smiles> is a fumonisin that is fumonisin B2 that is lacking hydroxy group located gamma- to the amino substituent. It has a role as an Aspergillus metabolite. It is a fumonisin, a primary amino compound, a secondary alcohol and a diester.


The molecule <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C[C@@H]2[C@@H]1C(C)=C(O)C2=O</smiles> <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C[C@@H]2[C@@H]1C(C)=C(O)C2=O</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>COC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O</smiles> is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group. It derives from an aldehydo-D-glucose.


The molecule <smiles>C[C@H](CCCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (17R)-17-hydroxyoctadecanoic acid ((17R)-17-hydroxystearic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from a (R)-17-hydroxyoctadecanoic acid.


The molecule <smiles>CC1CC(NC(=O)\C=C/C(C)OC(C)=O)C(C)OC1C\C=C(C)\C=C\C1O[C@](C)(O)C[C@@](O)(CCl)[C@@H]1O</smiles> <smiles>CC1CC(NC(=O)\C=C/C(C)OC(C)=O)C(C)OC1C\C=C(C)\C=C\C1O[C@](C)(O)C[C@@](O)(CCl)[C@@H]1O</smiles> is A cyclic hemiketal isolated from the fermentation broth of Pseudomonas sp.no.2663. It displays potent cytotoxic activity against human tumour cells. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as acetate ester  . It is also related to or classified as pyrans , cyclic hemiketal .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[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]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycosylgalactose consisting of D-galactose having an alpha-L-fucosyl residue attached at the 2-position. It is also related to or classified as alpha-L-fucosyl-(1->2)-D-galactose  .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond. It is a tautomer of a 1,5-dihydroriboflavin.


The molecule <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C[C@H]2[C@H]1C(C)=C(O)C2=O</smiles> <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C[C@H]2[C@H]1C(C)=C(O)C2=O</smiles> is A cytochalasan alkaloid  found in Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>C[C@@H]1C[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4O)C</smiles> is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by a beta-hydroxy group at position 17 and an alpha-methyl group at position 2. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is N-tetradecanoyl (myristoyl) derivative of sphingosine. It derives from a sphingosine and a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoylsphingosine 1-phosphate(2-).


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](C[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@@]1(C)CC[C@](C)([C@H](C)C(C)C)[C@@H](C(O)=O)[C@]1(C)CC3)OC(C)=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](C[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@@]1(C)CC[C@](C)([C@H](C)C(C)C)[C@@H](C(O)=O)[C@]1(C)CC3)OC(C)=O</smiles> is A triterpene glycoside with strong antifungal activity against Aspergillus fumigatus and Candida albicans. It is isolated from natural Chaetomium sp.no.217. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of Chaetomium metabolite . Its functional parent is beta-D-glucose .  It is also related to or classified as acetate ester  . It is also related to or classified as monocarboxylic acid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>O[C@@H]1C[C@H](N=C1)C([O-])=O</smiles> <smiles>O[C@@H]1C[C@H](N=C1)C([O-])=O</smiles> is the 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3. It is also related to or classified as 1-pyrrolinecarboxylate .


The molecule <smiles>CC1C\C(C)=C(C)/C=C/C2=CC=C(C)\C(O2)=C2OC(C)(C(C(O)=O)C1=O)C(O)=C\2O</smiles> <smiles>CC1C\C(C)=C(C)/C=C/C2=CC=C(C)\C(O2)=C2OC(C)(C(C(O)=O)C1=O)C(O)=C\2O</smiles> is A  macrocycle isolated from Chaetomium globosum and has been shown to exhibit antifungal and cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of Chaetomium metabolite . It is also related to or classified as enol  .   It is also related to or classified as macrocycle  . It is also related to or classified as oxo monocarboxylic acid , cyclic ether .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(d18:0/2-OH-24:0).


The molecule <smiles>CC(Cc1cc(O)cc(O)c1C(O)=O)OC(=O)c1c(O)cc(O)cc1CC(C)OC(=O)c1c(O)cc(O)cc1CC(C)OC(=O)c1c(C)cc(O)cc1O</smiles> <smiles>CC(Cc1cc(O)cc(O)c1C(O)=O)OC(=O)c1c(O)cc(O)cc1CC(C)OC(=O)c1c(O)cc(O)cc1CC(C)OC(=O)c1c(C)cc(O)cc1O</smiles> is A polyphenol which is the benzoate ester obtained by formal condensation of the hydroxy ester derivative produced by the successive intermolecular condensation of 3 molecules of 2,4-dihydroxy-6-(2-hydroxypropyl)benzoic acid with the carboxy OH of o-orsellinic acid. It is isolated from the Fungus strain no.17415 and exhibits activity against the infectivity of influenza A virus. It has the role of metabolite . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . Its functional parent is o-orsellinic acid . It is also related to or classified as polyphenol , benzoate ester .


The molecule <smiles>[H][C@]12CC=C(N1C(=O)C2)C([O-])=O</smiles> <smiles>[H][C@]12CC=C(N1C(=O)C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(C)OC1=O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O</smiles> <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(C)OC1=O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O</smiles> is an  azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a, and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic activities. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite .  It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC(=C(C=C2)F)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(3,4-difluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>[H][C@@]1(O[C@@H]2CC\C(Cl)=C\C\C=C(C)/[C@@H](CC(=O)O[C@@H]1C2)OC(C)=O)[C@H](O)\C=C(/C)CC(O)=O</smiles> <smiles>[H][C@@]1(O[C@@H]2CC\C(Cl)=C\C\C=C(C)/[C@@H](CC(=O)O[C@@H]1C2)OC(C)=O)[C@H](O)\C=C(/C)CC(O)=O</smiles> is A 14-membered macrolide isolated from the Serratia liquefaciens and exhibits anti-hyperlipidemic activity. It has the role of metabolite . It has the role of antilipemic drug . It is also related to or classified as macrolide  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as organochlorine compound  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterobicyclic compound , hydroxy monocarboxylic acid , bridged compound , cyclic ether .


The molecule <smiles>[H][C@]1(N=C(O[C@H]1C)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@]1([H])N=C(O[C@@H]1C)c1cccc(O)c1O</smiles> <smiles>[H][C@]1(N=C(O[C@H]1C)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@]1([H])N=C(O[C@@H]1C)c1cccc(O)c1O</smiles> is A catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine. It has the role of siderophore . It is also related to or classified as secondary carboxamide  . It is also related to or classified as 1,3-oxazoles .