mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@]12([C@@]3(C=C4C([C@H]([C@@]1(C[C@@]5([C@@]6(C2=C([C@@H](O[C@@]6(OC5=O)[H])C)O3)O)C)[H])C)=CC(OC4(C)C)=O)[H])C</smiles> is published in DOI:10.1016/S0040-4039(00)88109-5. It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclic terpene ketone, terpene lactone, organic heteropolycyclic compound, meroterpenoid.
The molecule <smiles>[Ti]=O</smiles> is A titanium oxide containing approximately equal numbers of titanium and oxygen ions. It is also related to or classified as titanium oxides.
The molecule <smiles>CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2=CC=CC=C2</smiles> is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively. It is an aryl sulfide and a pyrimidone. It derives from a uracil.
The molecule <smiles>C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O</smiles> is A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of catechol beta-D-glucuronide. It has the role of mouse metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4([C@H](C[C@@H]5C(C)C)O)[H])C)C)C</smiles> is 2alpha,19beta-dihydroxyisomotiol. It has the role of fungal metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[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)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is an amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)[NH3+])O</smiles> is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of a puromycin.
The molecule <smiles>ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C=C(O)C=C5C)C=C1OC)=O</smiles> is Naphthacemycin A4. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C</smiles> is Naringin dihydrochalcone. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-glucose residues linked sequentially (2->6) and (1->3). A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end glucose residue. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)O</smiles> is an O-acylcarnitine having succinyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hemisuccinate. It derives from a carnitine.
The molecule <smiles>O=C1C=C2[C@@]3(OC[C@@]([C@H]1O3)(OC(=O)C(OC(=O)C)(C)C)C)CC[C@]4([C@@]2(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C</smiles> is Asperindole D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>N(C(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(=O)(O)O</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C/C(=N/OCC(=O)NCCC5=CN=CN5)/CC[C@]34C</smiles> is an oxime O-ether that is the histamine derivative of testosterone 3-(O-carboxymethyl)oxime. It derives from a testosterone and a histamine.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>CCOC(=O)C(O)c1ccccc1</smiles> is the ethyl ester of mandelic acid. Its functional parent is mandelic acid. It is also related to or classified as ethyl ester . It is also related to or classified as secondary alcohol .
The molecule <smiles>C1C[NH+](CC[NH+]1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is an organic cation obtained by protonation of the two tertiary amino functions of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine.
The molecule <smiles>[O-]C(=O)C1=CC(Cl)=CC(Cl)=C1</smiles> is A chlorobenzoate obtained by deprotonation of the carboxy group of 3,5-dichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 2,2'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a (S,S)-bis-(3-oleoylglycero)-1-phosphate(1-).
The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)O</smiles> is a steroid sulfate that is 17-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a 17alpha-hydroxypregnenolone. It is a conjugate acid of a 17-hydroxypregnenolone 3-sulfate(1-).
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C</smiles> is an alkylglucosinolate that is the conjugate base of glucocapparin. It is also related to or classified as alkylglucosinolate.
The molecule <smiles>COCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC(=C(C=C1N)C)N</smiles> is a primary arylamine that is p-xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine. It has a role as an allergen. It derives from a hydride of a p-xylene.
The molecule <smiles>[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O</smiles> is A 2-keto-xylose having D-threo configuration; a degradation product of D-ascorbic acid. It is also related to or classified as 2-keto-xylose.
The molecule <smiles>C(COP(=O)(O)OC[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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)OC5[C@@H]([C@@H](C([C@H]([C@@H]5O)O)O)O)O)CO)O)O)O)CO)O)O)O)O)O)N</smiles> is an oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol and an oligosaccharide phosphate.
The molecule <smiles>CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O</smiles> is a member of protoporphyrins. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a protoporphyrin.
The molecule <smiles>NC(=O)c1cccc(c1)C(N)=O</smiles> is isophthalamide. Its functional parent is isophthalic acid. It is also related to or classified as benzenedicarboxamide .
The molecule <smiles>[C@@H]([C@@H](C(O)=O)N)(O)C#C</smiles> is A non-proteinogenic L-alpha-amino acid that is L-propargylglycine which is carrying a hydroxy group at the 3R position. It has the role of antibacterial agent. It has the role of antimetabolite. It has the role of fungal metabolite. It has the role of bacterial metabolite. Its functional parent is L-propargylglycine. It is also related to or classified as terminal acetylenic compound . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H]4C[C@]5([C@H]3CC[C@@H]5C(=O)CO)C(O4)O</smiles> is a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone.
The molecule <smiles>OC(=O)C/C=C\CCCC/C=C\CCCC/C=C\CCCCCC</smiles> is 3Z,9Z,15Z-docosatrienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC1=C(C(=O)C2=NC3=C(N=C(NC3=O)[O-])N(C2=C1)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)C</smiles> is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has a role as a cofactor. It is a conjugate base of a 6-hydroxy-FAD.
The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O</smiles> is a tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6S,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C5C(=CC(=C6[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=C(C(=CC(=C91)O)O)[C@@H]1[C@H]([C@H](OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O</smiles> is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.
The molecule <smiles>CC(C)C1CCC(C)=CC1=O</smiles> is A p-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as p-menthane monoterpenoid, cyclic terpene ketone.
The molecule <smiles>CC(=O)C[C@H](C(=O)O)N</smiles> is a D-alanine derivative in which one of the methyl hydrogens of D-alanine has been replaced by an acetyl group. It is a 2-amino-4-oxopentanoic acid and a D-alanine derivative. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid zwitterion.
The molecule <smiles>[C@@H]([C@@H](C([O-])=O)[NH3+])(O)C#C</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3. It has the role of antibacterial agent. It has the role of antimetabolite. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=C(O3)C4=CC(=C(C=C4)C[C@@H](C(=C)C)O)O)O)CCC(O2)(C)C)C</smiles> is an extended flavonoid that is flavonol with additional hydroxy groups at position 5 and 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 7 and 8, a prenyl group at position 6 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of flavonols, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
The molecule <smiles>CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3</smiles> is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has a role as a xenobiotic metabolite. It is a member of benzothiazoles, a member of pyridines, an aryl sulfate and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-).
The molecule <smiles>C=1C=C2C(=CC1)N(C=C2C[C@@H](C(CC(C)C)=O)O)C</smiles> is xenocyloin I. It is also related to or classified as xenocyloin . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as methylindole .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from icosanoic acid. It has a role as a mouse metabolite. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyltaurine(1-).
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-40870. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid.
The molecule <smiles>C1CN(C[C@@H]1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having R configuration. It is a conjugate acid of a (R)-tosufloxacin. It is an enantiomer of a (S)-tosufloxacin(1+).
The molecule <smiles>C[C@]12CCCC([C@@H]1CC=C([C@@H]2CO)CO)(C)C</smiles> is a member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has a role as a quorum sensing inhibitor and a plant metabolite. It is a member of octahydronaphthalenes, a sesquiterpenoid, a homoallylic alcohol and an allylic alcohol. It derives from a drimenol. It derives from a hydride of a drimane.
The molecule <smiles>C1CCC(CC1)[N+](=O)[O-]</smiles> is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. It is a carbocyclic compound and a nitrohydrocarbon.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
The molecule <smiles>OC(=O)c1cc(I)cc(I)c1I</smiles> is A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. It has the role of antiauxins.  It is also related to or classified as organoiodine compound . It is also related to or classified as benzoic acids.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC=C</smiles> is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of glucobrassicanapin(1-). It is also related to or classified as alkenylglucosinolic acid .
The molecule <smiles>C(CCCCCCCCCC(O)C(C(OCC(O)CO)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O</smiles> is A mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei. It is also related to or classified as 1-monoglyceride . It is also related to or classified as mycolate ester.
The molecule <smiles>CNCCCC(=O)[O-]</smiles> is an aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid. It derives from a butyrate. It is a conjugate base of a 4-(methylamino)butyric acid.
The molecule <smiles>C1C(NCS1)C(=O)O</smiles> is a sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom. It has a role as a hepatoprotective agent, an antioxidant and an antidote. It is a sulfur-containing amino acid, a thiazolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a thioproline zwitterion.
The molecule <smiles>CC(=O)[C@](C)(O)C([O-])=O</smiles> is conjugate base of (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl (palmitoleoyl) and (9Z)-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a palmitoleic acid.
The molecule <smiles>CC(C)C(=O)/C=C\\C(=C(/C(=O)O)\\O)\\C(=O)O</smiles> is an oxo dicarboxylic acid that is 3-carboxy-6-oxoocta-2,4-dienoic acid carrying additional hydroxy and methyl substituents at positions 2 and 7 respectively. It is an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and an olefinic compound. It is a conjugate acid of a 2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate.
The molecule <smiles>C1CCC(CC1)(CC(=O)O)O</smiles> is a 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. It derives from an acetic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)N[C@@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C(=O)O)N</smiles> is polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond.
The molecule <smiles>[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> is ipratropium. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as propanoate ester . It is also related to or classified as tropane alkaloid.
The molecule <smiles>N[C@@H](Cc1ccccc1)C(N)=O</smiles> is an amino acid amide derived from L-phenylalanine. It is also related to or classified as amino acid amide, phenylalanine derivative.
The molecule <smiles>C/C=C(\\C)/C(=O)O</smiles> is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It derives from a crotonic acid.
The molecule <smiles>C1=CC(=C(C=C1O)CC(=O)O)O</smiles> is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a human metabolite and a plant metabolite. It is a dihydroxyphenylacetic acid and a member of hydroquinones. It derives from a phenylacetic acid. It is a conjugate acid of a homogentisate.
The molecule <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NCCCCCNC(=O)C=3OC=C(C3)NC(=O)C=4OC=C(C4)NC(=O)OC</smiles> is Diproximicin A. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 16:0. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7. It has a role as a metabolite and a flavouring agent. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-methoxyflavanones and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
The molecule <smiles>[16OH2]</smiles> is the stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen.
The molecule <smiles>N[C@@H](CCC(=O)NC1(O)CC1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. Found in the ink-cap mushroom, Coprinus atramentarius, it causes an unpleasant hypersensitivity to alcohol (the 'disulfiram effect'). It has the role of metabolite. It has the role of mycotoxin. It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is also related to or classified as L-glutamine derivative, dicarboxylic acid monoamide, cyclopropanes, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=CC(=C(C(=C1)[O-])N)C(=O)O</smiles> is a hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxybenzoate, an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a 3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-oxoanthranilate.
The molecule <smiles>C[C@H]1[C@@H]([C@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-beta-L-mycarose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-mycarose.
The molecule <smiles>O1[C@@H](OC=2C=3OC(=C(O)C(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](O)C1</smiles> is Herbacetin 8-(2'',3''-diacetylxyloside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.