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The molecule <smiles>IC1=CC(CC(N)C(O)=O)=CC(I)=C1OC2=CC=C(O)C=C2</smiles> <smiles>IC1=CC(CC(N)C(O)=O)=CC(I)=C1OC2=CC=C(O)C=C2</smiles> is 3,5-Diiodothyronine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule <smiles>[H+].[H+].CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)N)N)N</smiles> is the cationic form of ethidium homodimer. It has a role as a fluorochrome. It derives from an ethidium.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide in which two alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man pentasaccharide units are linked (1->3) and (1->6) to the mannoose residue of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide chain. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a 4,8,12-trimethyltridecanoyl-CoA(4-).
The molecule <smiles>C1=CC(=C(C=C1N)Cl)Cl</smiles> is a dichloroaniline having the two chloro-substituents at the 3- and 4-positions. It has a role as an epitope and a xenobiotic. It derives from a 1,2-dichlorobenzene.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O)O</smiles> is a TDP-sugar having beta-L-rhamnose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a TDP-beta-L-rhamnose(2-).
The molecule <smiles>C(CCCC(=O)O)CCCC(=O)OC1C(C(C(C(O1)CO)O)O)O</smiles> is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has a role as a plant metabolite. It is a glycoside, an organic hydroxy compound and a dicarboxylic acid monoester. It derives from a nonanedioic acid.
The molecule <smiles>C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO</smiles> is a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
The molecule <smiles>C1CSS[C@@H]1CCCCC(=O)O</smiles> is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain monounsaturated fatty acid that is hexacosanoic acid having a double bond at position 17 (the Z-isomer). It has a role as a human metabolite. It is a conjugate base of a (9Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoate.
The molecule <smiles>C[C@H](/C=C/[C@](C)(C(C)C)O)[C@H]1CCC2/C(/CCC[C@@]21C)=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C</smiles> <smiles>C[C@H](/C=C/[C@](C)(C(C)C)O)[C@H]1CCC2/C(/CCC[C@@]21C)=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C</smiles> is metabolite of vitamin D2. It present in the circulation of humans, cows, and rats given pharmacologic doses of vitamin D2. It is also related to or classified as vitamin D .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-oleoyl-L-phenylalanine.
The molecule <smiles>C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has a role as a plant metabolite and a metabolite. It is a member of xanthones and a member of phenols.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
The molecule <smiles>C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a L-methioninate. It is a conjugate base of a S-adenosyl-L-methionine.
The molecule <smiles>O=C1OC(=C(C)C2=C1[C@H](OC)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> <smiles>O=C1OC(=C(C)C2=C1[C@H](OC)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Ochraceopone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule <smiles>C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt. It has a role as a fluorochrome. It contains a pyranine(3-). It derives from a hydride of a pyrene.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
The molecule <smiles>COC(=O)\C=C\C(O)=O</smiles> <smiles>COC(=O)\C=C\C(O)=O</smiles> is A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxy groups of fumaric acid with methanol. Is is a metabolite of dimethyl fumarate and used for the the treatment of patients with relapsing multiple sclerosis (MS). It also induces the NFE2L2 (Nrf2) transcription factor by binding to KEAP1. It has the role of antioxidant . It has the role of drug metabolite . It has the role of immunomodulator . Its functional parent is fumaric acid . It is also related to or classified as methyl ester . It is also related to or classified as enoate ester . It is also related to or classified as dicarboxylic acid monoester .
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-N-acetyl-D-mannosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-D-mannosamine.
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N</smiles> is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A disaccharide that is D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-xylopyranosyl group. Its functional parent is alpha-D-xylose . Its functional parent is D-glucopyranose . It is also related to or classified as glycoside . It is also related to or classified as glycosylglucose .
The molecule <smiles>C1CCN[C@@H](C1)C(=O)O</smiles> is the L-enantiomer of pipecolic acid. It is a metabolite of lysine. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a L-pipecolate. It is an enantiomer of a D-pipecolic acid. It is a tautomer of a L-pipecolic acid zwitterion.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide that is beta-D-GlcpNAc-(1->6)-alpha-D-Manp in which the acetamidoglucopyranosyl moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. Its functional parent is beta-D-GlcpNAc-(1->6)-alpha-D-Manp . Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .
The molecule <smiles>C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3=O)=O)C(N)=O)[NH+](C)C)[H])([C@]2(C)O)[H])O)=O)O</smiles> <smiles>C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3=O)=O)C(N)=O)[NH+](C)C)[H])([C@]2(C)O)[H])O)=O)O</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as an 11a-hydroxytetracyline zwitterion . It is also related to or classified as zwitterion .
The molecule <smiles>C[C@]12CC[C@@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(/C(=C/NC=O)/C(=O)C5(C)C)C)C)(C)C(=O)O</smiles> is a pentacyclic triterpenoid with a rearranged oleanane skeleton isolated from the whole plants of Dysoxylum hainanense. It exhibits antibacterial activity against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid, an oxo monocarboxylic acid and a member of formamides.
The molecule <smiles>C1=CC(=CC(=C1O)Br)Br</smiles> <smiles>C1=CC(=CC(=C1O)Br)Br</smiles> is A bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines. It has the role of marine metabolite . It is also related to or classified as dibromobenzene . It is also related to or classified as brominated flame retardant , bromophenol .
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N</smiles> is a dipeptide composed of L-leucine and L-cysteine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-cysteine.
The molecule <smiles>CCCCCCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-tetradecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-tetradec-5-enoic acid. It is a conjugate acid of a (5Z)-tetradecenoyl-CoA(4-).
The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C</smiles> is a 3-oxo-5alpha-steroid that is 5alpha-dihydrotestosterone in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone sulfate(1-).
The molecule <smiles>CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C</smiles> <smiles>CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C</smiles> is A beta-lactone proteasome inhibitor derived from lactacystin. It has the role of proteasome inhibitor . Its functional parent is lactacystin . It is also related to or classified as lactam . It is also related to or classified as beta-lactone .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
The molecule <smiles>CN1C=C(N=C1)CC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 1-methylhistidine; major species at pH 7.3. It has a role as a human urinary metabolite. It is a tautomer of a 1-methylhistidine.
The molecule <smiles>C(CCCCNC(/C=C/CCCCCCCCCC/C=C/C[C@@H](C)O)=O)([O-])=O</smiles> <smiles>C(CCCCNC(/C=C/CCCCCCCCCC/C=C/C[C@@H](C)O)=O)([O-])=O</smiles> is wortmanamide B(1-). It is also related to or classified as secondary alcohol . It is also related to or classified as nonaketide .
The molecule <smiles>[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O</smiles> <smiles>[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O</smiles> is an octadecenoic acid with a double bond at C-9. It has the role of plant metabolite . It is a conjugate acid of octadec-9-enoate . It is also related to or classified as octadecenoic acid .
The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O</smiles> is a parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position. It has a role as an antibacterial drug. It is a conjugate acid of a ceftizoxime(1-).
The molecule <smiles>CC(=O)CCCCC=C</smiles> is an methyl ketone that is octan-2-one carrying a double bond at position 7. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a dipeptide composed of L-alanine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-proline. It is a tautomer of an Ala-Pro zwitterion.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
The molecule <smiles>C1=CC2=C(C=C(C=N2)C3=CC=C(C=C3)O)C4=C1C=CN=C4</smiles> is a member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of phenanthrolines and a member of phenols.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
The molecule <smiles>CCCCCCCCC(=O)OCC</smiles> is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity. It has a role as an antispasmodic drug and a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols.
The molecule <smiles>[H][C@]12CC[C@]3(C)C\C=C(\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C)C([O-])=O</smiles> <smiles>[H][C@]12CC[C@]3(C)C\C=C(\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of stellatic acid arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C</smiles> is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a N,N'-diacetylchitobiosyldiphosphonatodolichol(2-).
The molecule <smiles>CC[C@]1(CC(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C(=CC5=N4)F)F)O</smiles> is an organic heteropentacyclic compound that is (5R)-8-[(6,7-difluoroquinolin-3-yl)methyl]-5-ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine moiety is joined to position 3 of the difluoroquinoine ring by a single bond. An E-ring modified camptothecin analogue that has greater lactone stability in plasma compared with other topoisomerase I inhibitors. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an organofluorine compound, a tertiary alcohol, an epsilon-lactone and an organonitrogen heterocyclic compound. It derives from a (R)-homocamptothecin.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cis,cis-hexa-2,4-dienoic acid substituted by a hydroxy group at position 2, a 2-hydroxyphenyl group at position 6 and an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.
The molecule <smiles>O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(CC)C)=CC=C1</smiles> <smiles>O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(CC)C)=CC=C1</smiles> is N-(4-Butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as furans , aromatic amide .
The molecule <smiles>C1C(N=C(S1)N)C(=O)O</smiles> is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by an amino and a carboxy group, respectively. It is a member of 1,3-thiazoles and a sulfur-containing amino acid. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2S,3R,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule <smiles>O(C1=C(O)C=C(CC=C)C=C1)C</smiles> <smiles>O(C1=C(O)C=C(CC=C)C=C1)C</smiles> is m-Eugenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes .
The molecule <smiles>CCCC(=O)O</smiles> is a straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It is a straight-chain saturated fatty acid and a fatty acid 4:0. It is a conjugate acid of a butyrate.
The molecule <smiles>C(CC=[NH+]CCC[NH3+])C[NH3+]</smiles> is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has a role as a human metabolite. It is an iminium ion and an ammonium ion derivative. It is a conjugate acid of a N-[(E)-4-aminobutylidene]propane-1,3-diamine.
The molecule <smiles>C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O</smiles> <smiles>C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion and the conjugate base of octacosanoic acid (montanic acid), arising from deprotonation of the carboxy group. It is also related to or classified as ultra-long-chain fatty acid anion . It is also related to or classified as fatty acid anion 28:0 . It is also related to or classified as straight-chain saturated fatty acid anion .
The molecule <smiles>OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> is N(2)-succinyl-L-glutamic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of N-(3-carboxylatopropanoyl)-L-glutamate(3-) . It is also related to or classified as N-acyl-L-glutamic acid , tricarboxylic acid .
The molecule <smiles>OC(C(O)C/C=C\C/C=C\CC)C/C=C\C/C=C\CCCC(O)=O</smiles> <smiles>OC(C(O)C/C=C\C/C=C\CC)C/C=C\C/C=C\CCCC(O)=O</smiles> is 11,12-DiHETE. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .
The molecule <smiles>C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O</smiles> is a L-threonine derivative phosphorylated at the side-chain hydroxy function. It has a role as an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonato-L-threonine(2-).
The molecule <smiles>C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)C</smiles> is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3beta-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
The molecule <smiles>CCCCCCC(CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid. It has a role as a plant metabolite. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-hydroxyoctadecanoyl-CoA(4-).
The molecule <smiles>CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxyestrone 3-O-(beta-D-glucuronide).
The molecule <smiles>CC/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of leukotriene B5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a leukotriene B5.
The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of ent-copal-8-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of an ent-copal-8-ol diphosphate(3-).
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)N1N=NC2C1C1=CC=CC=C1N(CC1=C2C=CC=C1)C(=O)CCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)N1N=NC2C1C1=CC=CC=C1N(CC1=C2C=CC=C1)C(=O)CCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A carbohydrate derivative formed from a tetra-acetyl-N-azidoacetylmannosamine (AC4ManNAz) linked through a dibenzylcyclooctyl group (DBCO) to the triacylipopeptide N-palmitoyl-S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys (Pam3CSK4; CHEBI:134411). Commonly abbreviated to MDP, it has been developed as an artificial neoantigen on tumour cells to enhance tumour immunogenicity, able to significantly improve the response and the clinical outcome of immune checkpoint inhibitors (ICIs). It has the role of neoantigen . It has the role of epitope . It is also related to or classified as carbohydrate derivative .
The molecule <smiles>C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4 of 4-hydroxybenzyl 3,4-dihydroxybenzoate via a glycosidic linkage. It is isolated from the trunk barks of Amburana cearensis and exhibits antimalarial, neuroprotective, hepatoprotective and antioxidant activities. It has a role as a metabolite, an antimalarial, a neuroprotective agent, a hepatoprotective agent and an antioxidant. It is a member of catechols, a beta-D-glucoside and a benzoate ester.
The molecule <smiles>CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C</smiles> is a nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison. It has a role as a mitochondrial respiratory-chain inhibitor and an antifungal agent. It is a macrodiolide, a member of formamides, a member of benzamides and a member of phenols.
The molecule <smiles>Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1</smiles> <smiles>Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1</smiles> is A dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. It has the role of antimutagen . It has the role of plant metabolite . It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>CC(=C)CCOP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of isopentenyl phosphate; major species at pH 7.3. It is a conjugate base of an isopentenyl phosphate.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine.
The molecule <smiles>C1=CC(=C(C(=C1)O)N)C(=O)C[C@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 3-hydroxy-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major microspecies at pH 7.3 It is an enantiomer of a 3-hydroxy-L-kynurenine zwitterion.
The molecule <smiles>Oc1cc(=O)oc2ccccc12</smiles> <smiles>Oc1cc(=O)oc2ccccc12</smiles> is A hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of 4-hydroxycoumarin(1-) . It is also related to or classified as hydroxycoumarin .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
The molecule <smiles>C(/C=C/C=C(/C(=O)O)\\[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyhepta-2,4-dienedioic acid. It is a tautomer of a 2-oxohept-4-ene-1,7-dioate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)CCC(=O)O)O</smiles> is a monocarboxylic acid that is thromboxane B1 which is lacking four methylenes in the carboxyalkyl chain. It is a urinary metabolite of thromboxane B2. It has a role as a metabolite. It is a monocarboxylic acid, a thromboxanes B and a secondary alcohol. It derives from a thromboxane B1.
The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a flavone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylethanol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol; major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol.
The molecule <smiles>ClC=1C=C(C(=O)C=2N([N+]([O-])=C3C2C=CC=C3)CCC(=O)N)C=C(Cl)C1N</smiles> <smiles>ClC=1C=C(C(=O)C=2N([N+]([O-])=C3C2C=CC=C3)CCC(=O)N)C=C(Cl)C1N</smiles> is 3-(4-Amino-3,5-dichlorobenzoyl)-2-(3-amino-3-oxopropyl)-2H-indazole 1-oxide. It has the role of anticoronaviral agent . It is also related to or classified as benzoylpyrazole .
The molecule <smiles>[O-]P([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from phosphorous acid. It is a trivalent inorganic anion and a phosphite ion. It is a conjugate base of a hydrogenphosphite.
The molecule <smiles>NC(CC(O)=O)C(O)=O</smiles> <smiles>NC(CC(O)=O)C(O)=O</smiles> is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent. It has the role of fundamental metabolite . It is a conjugate acid of aspartate . It is a conjugate acid of aspartate(1-) . It is also related to or classified as polar amino acid . It is also related to or classified as alpha-amino acid . It is also related to or classified as C4-dicarboxylic acid .
The molecule <smiles>C1C[NH+]([C@@H]1C(=O)[O-])CC[C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])O</smiles> is conjugate base of 2'-deoxymugineic acid. It is a tricarboxylic acid trianion and an amino acid zwitterion. It is a conjugate base of a 2'-deoxymugineic acid.
The molecule <smiles>CC(=O)OC[C@H]1OC(OC(C)=O)[C@@H](NC(=O)N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> <smiles>CC(=O)OC[C@H]1OC(OC(C)=O)[C@@H](NC(=O)N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> is A monosaccharide derivative that is D-mannosamine in pyranose form with an azidocarbonyl group substituted on nitrogen and all hydroxy groups acetylated. It can be used to introduce an azido group in living cells which can be metabolized to N-azido acetylneuramic acid and eventually incorporated into the glycoproteins and glycolipids on the cell surface, while exhibiting very low toxicity. It has the role of immunogen . Its functional parent is D-mannosamine . It is also related to or classified as azide . It is also related to or classified as acetate ester . It is also related to or classified as monosaccharide derivative .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. It is a polyprenyl diphosphate and an undecaprenyl phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-alpha-D-galactose(2-).
The molecule <smiles>O=C(N1CCN(C2=C(C(=CC=C2)C)C)CC1)C=3C=4C(N=C(O)C3)=CC=CC4</smiles> <smiles>O=C(N1CCN(C2=C(C(=CC=C2)C)C)CC1)C=3C=4C(N=C(O)C3)=CC=CC4</smiles> is 4-[4-(2,3-Dimethylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one. It has the role of anticoronaviral agent . It is also related to or classified as quinolines .
The molecule <smiles>CC1=NC=CC2=C1NC3=CC=CC=C23</smiles> is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has a role as an anti-HIV agent, a plant metabolite and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol phosphate having ten prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E-isomer) It is a conjugate acid of a trans,polycis-decaprenyl phosphate(2-).
The molecule <smiles>CCOC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O</smiles> is a tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.
The molecule <smiles>CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C</smiles> is a cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical, an ectoparasiticide and a scabicide. It is a member of cyclopropanes and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
The molecule <smiles>C#C/C=C\CCCCCCCCCCCC[C@@]1([C@](C1)([H])C(=O)O)[H]</smiles> <smiles>C#C/C=C\CCCCCCCCCCCC[C@@]1([C@](C1)([H])C(=O)O)[H]</smiles> is cladocroic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as cyclopropenyl fatty acid , acetylenic fatty acid , polyunsaturated fatty acid .
The molecule <smiles>CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C</smiles> is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid.
The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an anionic fluorescent dye derived from sulforhodamine. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .