mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(C(O)=O)c1ccc2OCOc2c1</smiles> is A 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group. It has the role of metabolite. Its functional parent is mandelic acid. It is also related to or classified as benzodioxoles, 2-hydroxy monocarboxylic acid.
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)C4=C(C=C(C=C4)Cl)Cl)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2,4-dichlorobenzoyl-CoA.
The molecule <smiles>CSSCC=C</smiles> is an organic disulfide having allyl and methyl as the two organic groups. It has a role as a plant metabolite and a volatile oil component.
The molecule <smiles>C[NH2+]CC([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3. It is also related to or classified as N-alkylglycine zwitterion .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OS(=O)(=O)O</smiles> is a monosaccharide sulfate that is D-glucopyranose carrying a single sulfo substituent at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-sulfate(1-).
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O[C@]2([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@@]2([H])[C@H](C)O[C@H]3O[C@]4([H])[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)[C@@H]1OC(=O)CCCCCCCCC</smiles> is stoloniferin III. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>COc1cc(CCC(=O)CCCCc2ccc(O)cc2)ccc1O</smiles> is A diarylheptanoid that is 3-heptanone substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as ketone . It is also related to or classified as diarylheptanoid.
The molecule <smiles>Oc1ccc(CC2NC(=O)C(Cc3ccc(O)cc3)NC2=O)cc1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by p-hydroxybenzyl groups. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=C[C@]34C)O</smiles> is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16alpha-carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecylglycerone 3-phosphate.
The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is octanoic acid. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is jalapinolic acid.     It is also related to or classified as decanoate ester . It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>CCC(C)(C#CC#CC(C)(CC)O)O</smiles> is an acetylenic compound that is deca-4,6-diyne substituted by methyl groups at positions 3 and 8 and hydroxy groups at positions 3 and 8 respectively. It has a role as a metabolite. It is an acetylenic compound and a diol.
The molecule <smiles>CSCCCCC[C@@H](C(=O)O)NO</smiles> is an N-hydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxytrihomomethionine. It is a conjugate acid of a N-hydroxy-L-trihomomethioninate.
The molecule <smiles>Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1</smiles> is A  diarylheptanoid that is 3-heptanone substituted  by a 4-hydroxyphenyl group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. 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 diarylheptanoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is A UDP-2-acetamido-2-deoxy-D-glucuronic acid having alpha-configuration at the anomeric centre. It is a conjugate acid of UDP-2-acetamido-2-deoxy-alpha-D-glucuronate(3-). It is also related to or classified as UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid .
The molecule <smiles>CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N</smiles> is a member of the class of indoles that is 6-chloro-5-fluoroindole in which the hydrogen attached to the nitrogen has been replaced by a 2-aminopropyl group. It is a member of indoles, an organofluorine compound, an organochlorine compound and a primary amino compound.
The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])NC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine.
The molecule <smiles>[H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O</smiles> is 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. Its functional parent is benzoic acid. Its functional parent is but-3-enoic acid. It is also related to or classified as oxo carboxylic acid.
The molecule <smiles>Oc1ccc2c(oc3cccc(O)c3c2=O)c1O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 5 and 6. It has the role of plant metabolite. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>C(C(=O)[C@H](C(=O)[O-])O)O</smiles> is the conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoate.
The molecule <smiles>Oc1ccc(CCC(=O)CC\C=C\c2ccccc2)cc1</smiles> is A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. 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 diarylheptanoid.
The molecule <smiles>N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. Its functional parent is scyllo-inositol. It is also related to or classified as amino cyclitol.
The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C</smiles> is a triterpenoid saponin that is 3,16,28-trihydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative and a beta-D-glucosiduronic acid. It derives from an angelic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C1=CC=C(C=C1)C(=O)[O-].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of benzoic acid by a sodium ion. It has a role as an antimicrobial food preservative, a drug allergen, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an algal metabolite, a human xenobiotic metabolite and a plant metabolite. It contains a benzoate.
The molecule <smiles>[H]C(=O)[C@@](O)(CO)[C@H](O)[C@H](O)CO</smiles> is an aldopentose comprising D-ribose having a hydroxymethyl group at the 2-position. Its functional parent is D-ribose. It is also related to or classified as aldopentose .
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c5ccccc5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)CCCCC)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is hexanoic acid. Its functional parent is trans-cinnamic acid. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is jalapinolic acid.     It is also related to or classified as hexanoate ester . It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino tetrasaccharide antigen consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen.
The molecule <smiles>Oc1ccc(CCC(=O)CC\C=C\c2ccc(O)cc2)cc1</smiles> is A diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. 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 diarylheptanoid.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)C[NH+]2C</smiles> is an organic cation obtained by deprotonation of the tertiary amino group of festuclavine; major species at pH 7.3. It is a conjugate acid of festuclavine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-]</smiles> is an organic hydrogensulfate salt having 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium as the counterion. It has a role as a fluorochrome, a histological dye, an antiseptic drug, an antibacterial agent, a poison and an environmental contaminant. It contains a brilliant green cation.
The molecule <smiles>CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid. It has a role as a mouse metabolite. It derives from a butyryl-CoA. It is a conjugate acid of a 2-methylacetoacetyl-CoA(4-).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O</smiles> is A N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as N-acetyl-D-glucosamine 1-phosphate.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 40:6 in which the acyl groups at C-1 and C-2 are (11Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a cis-vaccenic acid and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
The molecule <smiles>CCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is trans-cinnamic acid. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is jalapinolic acid.     It is also related to or classified as octanoate ester . It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is pentadecanedioic acid which is substituted by methyl groups groups at positions 2 and 14, and by a hydroxy group at position 8. It is a drug used for the treatment of high LDL cholesterol, which is sometimes referred to as 'bad cholesterol'. It has a role as an antilipemic drug, an EC 2.3.3.8 (ATP citrate synthase) inhbitor and a prodrug.
The molecule <smiles>CC(=O)O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as acetate ester . It is also related to or classified as diarylheptanoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N</smiles> is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is also related to or classified as aminoglycoside.
The molecule <smiles>CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C</smiles> is a C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid. It is a long-chain fatty acid, a polyunsaturated fatty acid, an epoxy fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a trideca-2,6-dienoic acid. It is a conjugate acid of a (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)NCCO)O</smiles> is an N-acylethanolamine resulting from the formal condensation of the carboxy group of prostaglandin D2 with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from a prostaglandin D2.
The molecule <smiles>[NH3+][C@H](CCC([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group. It is a conjugate acid of D-glutamate(2-). It is also related to or classified as glutamate(1-) .
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c4ccccc4)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)[C@@H](C)CC)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is trans-cinnamic acid. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is jalapinolic acid. It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>[C@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C</smiles> is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has S at the chiral carbon. It has the role of epitope. It is also related to or classified as N-[4-(4-nitrophenylphospho)butanoyl]alanine . It is also related to or classified as N-acyl-L-alanine .
The molecule <smiles>CC(=O)O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as acetate ester . It is also related to or classified as diarylheptanoid.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is also related to or classified as aminoglycoside.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H]4N5C=C(C(=NC5=O)[C@H]6[C@@](C(=O)NC(=O)N6[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O)N9C=C(C(=O)NC9=O)C)OP(=O)(OC[C@H]3O4)O)(C)O)C)O</smiles> is a single-stranded DNA oligonucleotide containing four consecutive thymidyl residues, T1, T2, T3 and T4, arranged in the direction from the 5'-terminus to the 3'-terminus, with a (6-4) lesion at the central T2 and T3 residues. It has a role as an epitope.
The molecule <smiles>C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)[O-]</smiles> is an organic anion that is the major structure at pH 7.3 of 7-hydroxyisoflavone. It is a conjugate base of a 7-hydroxyisoflavone.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of Daphnia galeata metabolite. It has the role of algal metabolite.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as C27-steroid, cholestanoid.
The molecule <smiles>C[C@H]1[C@@H]2CCC3=C4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)CCCC(C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8(14)-en-3beta-ol bearing an alpha-methyl substituent at position 4. It is a 3beta-sterol and a cholestanoid.
The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is isobutyric acid. Its functional parent is decanoic acid. Its functional parent is trans-cinnamic acid. Its functional parent is jalapinolic acid.     It is also related to or classified as decanoate ester . It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,17R)-17-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,17R)-17-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an ascr#31(1-).
The molecule <smiles>CC(=O)O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as acetate ester . It is also related to or classified as diarylheptanoid.
The molecule <smiles>CN[C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23</smiles> is an ergot alkaloid that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 2-methyl-3-oxopropyl group (the 4R,5R diastereoisomer). It is also related to or classified as aldehyde . It is also related to or classified as ergot alkaloid, organic heterotricyclic compound.
The molecule <smiles>CCOC(=O)N1CC(CC1C(=O)O)O</smiles> is a 4-hydroxyproline substituted at N-1 by an ethoxycarbonyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline.
The molecule <smiles>OP(=O)(O)OP(=O)(O)O</smiles> is an acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid. It has a role as an Escherichia coli metabolite. It is a phosphorus oxoacid and an acyclic phosphorus acid anhydride. It is a conjugate acid of a diphosphate(1-).
The molecule <smiles>CC[C@H](N)C(O)=O</smiles> is an optically active form of alpha-aminobutyric acid having L-configuration. It has the role of human metabolite. It is a conjugate acid of L-2-aminobutyrate. It is also related to or classified as alpha-aminobutyric acid . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the 5-phospho derivative of D-ribitol. Its functional parent is ribitol. It is a conjugate acid of D-ribitol 5-phosphate(2-). It is also related to or classified as ribitol 5-phosphate.