mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=CCCC(C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C</smiles> is a tetracyclic triterpenoid sapogenin (isolated from ginseng) that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 positions and in which a double bond has been introduced at the 24-25 position. It has a role as an antineoplastic agent and a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
The molecule <smiles>O=C1C2=C(C(=O)C3=C1C(OC4C3OC(=O)C4)C)C(O)=CC(=C2)C5=CC(O)=C6C(=O)C=7C8OC(=O)CC8OC(C7C(C6=C5)=O)C</smiles> is Crisamicin A. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>[C@]12(C(=C3[C@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(C)CC1)CCC4[C@@]2(CC[C@@H](C4(C)C)O)C)[H]</smiles> is A 3beta-hydroxy-4,4-dimethylsteroid that is that is cholestan-3beta-ol in which the hydrogens at position 4 have been replaced by methyl groups and a double bond has been introduced between positions 8 and 14. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid .
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</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 also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H](S1)C5=C(O)C(OC)=C(OC)C=C5)N(C3=O)C</smiles> is Outovirin C. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(CCNCCCNCCCN)CN</smiles> is propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus. It is a polyazaalkane and a tetramine. It is a conjugate base of a thermosperminium(4+).
The molecule <smiles>C(CCC(O)=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O</smiles> is A member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators and potent anti-leukemic agent. It has the role of antineoplastic agent. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin J3. It is a conjugate acid of Delta(12)-prostaglandin J3(1-). It is also related to or classified as homoallylic alcohol . It is also related to or classified as prostaglandins J .
The molecule <smiles>CNCCCCN</smiles> is an N-monosubstituted putrescine where the N-substituent is methyl. It has the role of mouse metabolite. It is also related to or classified as N-substituted putrescine.
The molecule <smiles>[NH3+][C@@H](CS)C(O)=O</smiles> is the L-enantiomer of cysteinium. It has the role of fundamental metabolite. It is a conjugate acid of L-cysteine. It is a conjugate acid of L-cysteine zwitterion. It is also related to or classified as cysteinium .
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3</smiles> is Sudachitin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)=CCCC(O)(CC([O-])=O)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 pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>C1C[C@H](N(C1)C(=O)CN)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3</smiles> is Sideritiflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. It has the role of estrogen. It has the role of genotoxin. It has the role of biomarker. It has the role of human metabolite. Its functional parent is estrone. It is also related to or classified as 17-oxo steroid . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, 3-hydroxy steroid.
The molecule <smiles>C1CCC2=C(CC1)ON=C2C(=O)NC3=CN=CC=C3</smiles> is N-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose.
The molecule <smiles>O\C(=C\C(=C/C=O)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC(O)=O)O</smiles> is A dihydroxydocosapentaenoic acid (DiHDPE) that is (8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid carrying two hydroxy substituents at positions 7 and 17. An intermediate of specialized proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate. It is also related to or classified as DiHDPE.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> is A N-acylglycinate that is the  conjugate base of glycodeoxycholic acid. It has the role of human metabolite. It is also related to or classified as N-acylglycinate .
The molecule <smiles>COC=1C=C(C=CC1/N=N/C=2C=CC=3C(=CC(=C(C3C2[O-])N)S(O)(=O)=O)S([O-])(=O)=O)C=4C=CC(=C(C4)OC)/N=N/C=5C=CC=6C(=CC(=C(C6C5[O-])N)S(O)(=O)=O)S([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+]</smiles> is Chicago Sky Blue 6B. It has the role of vesicular glutamate transport inhibitor. It has the role of histological dye. It is also related to or classified as bis(azo) compound.
The molecule <smiles>N[C@H](Cc1ccc([O-])cc1)C([O-])=O</smiles> is the D-enantiomer of tyrosinate(2-). It has the role of Escherichia coli metabolite. It is also related to or classified as tyrosinate(2-) .
The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4</smiles> is [(2R,3R)-6-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O)OC(=O)C=C(C)C)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is hexacosanoic acid. It is also related to or classified as sphingomyelin .
The molecule <smiles>O[C@@H]([C@H](N)CC(O)=O)C</smiles> is L-beta-Homothreonine. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1C=C2C(CN1C(=O)OCC3=CC=CC=C3)C(C(C(=C2C#N)N)(C#N)C#N)C4=CC=NC=C4</smiles> is 6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O</smiles> is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tyrosine.
The molecule <smiles>OI(O)(O)([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two of the five protons from orthoperiodic acid. It is a conjugate acid of orthoperiodate(3-). It is also related to or classified as orthoperiodate ion, divalent inorganic anion.
The molecule <smiles>C(=CC=C/C=C/C(C(C/C=C\CC)O)O)C=CC(CCCCCC(O)=O)O</smiles> is A docosanoid that is (14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate. It is also related to or classified as docosanoid, hydroxy polyunsaturated fatty acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)CO)O)O</smiles> is an amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCC(C)CCC</smiles> is a branched alkane consisting of tridecane bearing a single methyl substituent at position 4. It has a role as a plant metabolite.
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC=4OCOC4C(OC)=C3</smiles> is Agamanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C3=C([C@@]4([C@]([C@]5([C@@](C(=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=CC2O)O)O)O)C(=O)[O-]</smiles> is A steroid glucuronide anion that is the conjugate base of estrone 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC(O)=O)C(O)=O</smiles> is A glutathione derivative that is glutathione in which the hydrogen attached to the sulfur is replaced by a selenol group. It has the role of metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of glutathioselenol(1-). It is also related to or classified as glutathione derivative, thioselenide.
The molecule <smiles>C1CN2CN3CCN(C2)CN1C3</smiles> is an adamanzane which contains four one-carbon chains and two two-carbon chains linking the nitrogens thus forming a cage structure.
The molecule <smiles>OC[C@@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@@H](O)NC(=N)N[C@]1([C@H]2O)[C@@H]3O</smiles> is A quinazoline alkaloid that is a marine toxin isolated from fish such as puffer fish. It has been shown to exhibit potential neutotoxicity due to its ability to block voltage-gated sodium channels. It has the role of voltage-gated sodium channel blocker. It has the role of neurotoxin. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as quinazoline alkaloid, azatetracycloalkane, oxatetracycloalkane.
The molecule <smiles>C(C=CC=C/C=C/[C@H](C/C=C\CC)O)=CC([C@H](CCCCCC(O)=O)O)O</smiles> is A docosanoid that is (15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid carrying three hydroxy substituents at positions 7S, 8 and 17S. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate. It is also related to or classified as docosanoid, hydroxy polyunsaturated fatty acid.
The molecule <smiles>CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CN=CC=C3)O</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>[NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation arising from deprotonation of the carboxy group and protonation of both amino groups of erythro-5-hydroxy-L-lysine; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of erythro-5-hydroxy-L-lysine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>O[C@H](CCCCCCCC=CC=CC=CC(O)=O)CCCCC</smiles> is 15(S)-Hydroxyeicosatrienoic acid. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is 4-[[(6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1. It has a role as a coenzyme. It is a dialkyl phosphate anion, a member of pyrimidoquinolines, a ribitol phosphate and a dicarboxylic acid dianion. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate base of a coenzyme F420-1. It is a conjugate acid of a coenzyme F420-1(4-).
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CC(=CC1=CC=CC=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]</smiles> is 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenyl-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1=CC(=CC=C1CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt prepared from equimolar amounts of (R)-econazole and nitric acid. It contains a (R)-econazole. It is an enantiomer of a (S)-econazole nitrate.
The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C(=O)C7)C[C@H]3C(C2)=O</smiles> is Epicoccin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](N)C(=O)O</smiles> is A docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as organic sulfide .  It is also related to or classified as S-substituted L-cysteine . It is also related to or classified as docosanoid, dicarboxylic acid.
The molecule <smiles>C/C(=C\\CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/CC/C=C(/C)\\CO</smiles> is an L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position. It derives from a S-farnesyl-L-cysteine.
The molecule <smiles>O=C(NC1=C(C=CC=C1C)C)C[N+]([O-])(CC)CC</smiles> is Lidocaine n-oxide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9S,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H](C=C([C@H](CC(N(C1=C2)[C@H]4O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]4O)OC)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C</smiles> is Ansacarbamitocin A1. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1NC(C)=O)C(O)=O</smiles> is N-acetylmuramic acid 6-phosphate. It has the role of Escherichia coli metabolite. Its functional parent is N-acetylmuramic acid. It is a conjugate acid of N-acetylmuramate 6-phosphate. It is also related to or classified as muramic acids.
The molecule <smiles>C/C=C(\\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1/C(=C/3\\C(=O)[C@H](NC3=O)C[C@](C)(C(=O)OC)O)/O)C)C</smiles> is a pyrrolidinone derivative that is the methyl ester of sch 210972. Isolated from fungal fermentation broth of Chaetomium globosum, it exhibits inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a tertiary alcohol, a carboxylic ester, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes. It derives from a sch 210972.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as undecaprenyl phosphate, polyprenyl diphosphate.
The molecule <smiles>C=12N(C=NC1N(C(N(C2=O)CCCCC(O)C)=O)C)C</smiles> is A dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively.  It is also related to or classified as secondary alcohol . It is also related to or classified as dimethylxanthine.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->2)-D-Glcp. It is also related to or classified as glucotriose.
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]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-mannopyranosyl groups, respectively. Its functional parent is beta-D-Glcp-(1->2)-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](N)C(=O)NCC(=O)O</smiles> is A docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as organic sulfide .  It is also related to or classified as dipeptide . It is also related to or classified as docosanoid, dicarboxylic acid.