mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O</smiles> is poststerone.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytoecdysteroid, 2beta-hydroxy steroid, 14alpha-hydroxy steroid, 6-oxo steroid, 20-oxo steroid.
The molecule <smiles>C(=C\C/C=C\CCCC(N)=O)\C/C=C\C/C=C\CCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of arachidonic acid with ammonia. It has the role of cannabinoid receptor agonist. Its functional parent is arachidonic acid. It is also related to or classified as primary fatty amide .
The molecule <smiles>C(\[C@H]1[C@@H](CC([C@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCC)O</smiles> is A prostanoid that is prostaglandin E2 having inverted stereochemistry at the 8-position. It has the role of bronchoconstrictor agent. It has the role of vasoconstrictor agent. It has the role of human metabolite. It has the role of rat metabolite. Its functional parent is prostaglandin E2. It is also related to or classified as diol . It is also related to or classified as prostanoid . It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ketone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]([C@H](C(=O)[O-])O)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 an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of L-erythro-3-methylmalyl-CoA. It is a conjugate base of a L-erythro-3-methylmalyl-CoA.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)C[C@H](C)C(O)=O</smiles> is A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23. Its functional parent is cholic acid. It is also related to or classified as trihydroxy-5beta-cholanic acid.
The molecule <smiles>O=C(O)C1=C(O)C=C(O)C=C1[C@@H](O)C(=O)C</smiles> is C10 acid 2,4-dihydroxy-6-(1-hydroxyacetonyl) benzoic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>[H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34</smiles> is ergotaman. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> is Brocazine F.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>[H]C(\C=C\C#CC#CC#CC#C)=C([H])C(O)CCCCC(O)=O</smiles> is A bacterial polyyne with four conjugated triple bonds. It is a natural product found in the carnation pathogenBurkholderia caryophylli with strong antibacterial activity. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as long-chain fatty acid .   It is also related to or classified as secondary alcohol . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by removal of three protons from the fifteen-membered polypeptide Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg. It is the major microspecies at pH 7.3. It is a conjugate base of a DSGEGDFLAEGGGVR.
The molecule <smiles>[Bi]</smiles> is bismuth atom.  It is also related to or classified as pnictogen . It is also related to or classified as post-transition metal atom.
The molecule <smiles>C(\CC)=C\C/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at position 11. It has the role of rat metabolite. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid. It is also related to or classified as HEPE.
The molecule <smiles>C1CCC(C1)NC(=O)C(C2=CC=CS2)N(CC3CCCO3)C(=O)CC4=CC=CS4</smiles> is N-cyclopentyl-2-[2-oxolanylmethyl-(1-oxo-2-thiophen-2-ylethyl)amino]-2-thiophen-2-ylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1cc(CCc2ccc(O)cc2)cc(OC)c1O</smiles> is A stilbenoid that is ethane in which one of the hydrogens is replaced by a 4-hydroxyphenyl group and one of the hydrogens of the remaining methyl group is replaced by a 4-hydroxy-3,5-dimethoxyphenyl group.  It is also related to or classified as phenols . It is also related to or classified as stilbenoid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is hyocholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has the role of human urinary metabolite. Its functional parent is hyocholic acid. It is a conjugate acid of hyocholate 6-O-(beta-D-glucuronide)(2-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, dicarboxylic acid.
The molecule <smiles>C1[C@@H]([C@H](COC1(C(=O)[O-])O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of 3-deoxy-L-threo-hex-2-ulopyranosonic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-deoxy-L-threo-hex-2-ulopyranosonic acid.
The molecule <smiles>O=C(O)C=C(C=C(CCCCCC[C@H](O)[C@@H](C(=O)O)CO)C)C</smiles> is Fusaridioic acid B. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=C(C=C1)CNC2=C3C4=C(CCC4)SC3=NC(=N2)C</smiles> is 3-methyl-N-[(4-methylphenyl)methyl]-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)[O-])C3=CC=C(C=C3)O)O)O</smiles> is an organic anion that is the conjugate base of atromentin, obtained from the deprotonation of one of the hydroxy groups of the 1,4-benzoquinone moiety. It is the major species at pH 7.3. It is a conjugate base of an atromentin.
The molecule <smiles>O1C=2C(\C=C\C(O)(C)C)=C(OC)C=CC2C(=O)C=C1C3=CC=CC=C3</smiles> is Lanceolatin A. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>N[13C](N)=O</smiles> is A (13)C-modified compound that is urea in which the carbon is present as its (13)C isotope. It is also related to or classified as (13)C-modified compound, one-carbon compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-11-hydroxyundec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-11-hydroxyundec-2-enoic acid and an oscr#17.
The molecule <smiles>[K]</smiles> is potassium atom. It has the role of macronutrient. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as alkali metal atom.
The molecule <smiles>[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC</smiles> is any octadecatrienoic acid with three fully-conjugated double bonds at positions 9, 11 and 13. It is also related to or classified as conjugated linolenic acid.
The molecule <smiles>OCC#CCO</smiles> is A butynediol that is but-2-yne substituted by hydroxy groups at positions 1 and 4. It is also related to or classified as butynediol.
The molecule <smiles>CCCCCCCC/C=C\\CC(=O)CC(=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-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (5Z)-3-oxotetradecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (5Z)-3-oxotetradecenoyl-CoA.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-acylglycinate . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>CC(C)C(=O)OP([O-])([O-])=O</smiles> is dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C1O[C@@]([C@H](O)CCCCCC)(C[C@@H]2C(=O)O[C@@H]3[C@H]2C(=O)O[C@@H]3CCCCCC)C(=C1C)C(=O)OC</smiles> is Sporochartine F. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO</smiles> is A branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as heptasaccharide.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-fluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)C1=C(N2C=C(N=C(C2=N1)CCC[NH+]=C(N)N)C3=CNC4=CC=CC=C43)O</smiles> is conjugate acid of Cypridina luciferin; major species at pH 7.3. It is a conjugate acid of a Cypridina luciferin.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O)O</smiles> is a gibberellin ester that is the methyl ester of gibberellin A3. It is a gibberellin ester, a lactone, a methyl ester, a secondary alcohol, a tertiary alcohol and an organic heteropentacyclic compound. It derives from a gibberellin A3.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from Elaeis guineensis. It has the role of ferroptosis inhibitor. It has the role of neuroprotective agent. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as tocotrienol . It is also related to or classified as vitamin E.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide derivative that is betanidin in which a beta-D-glucuronosyl-(1->2)-beta-D-glucosyl moiety is attached at position 5. It has the role of biological pigment. It has the role of plant metabolite. Its functional parent is betanidin. It is also related to or classified as indoles, tetrahydropyridine, disaccharide derivative, olefinic compound.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is hyodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has the role of human urinary metabolite. Its functional parent is hyodeoxycholic acid. It is a conjugate acid of hyodeoxycholate 6-O-(beta-D-glucuronide)(2-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, dicarboxylic acid.
The molecule <smiles>C1=C(C=[N+](C=C1C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate.
The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@H]4OC5OC(C(O)C(C5)OC)C)[C@H]([C@@H]3O)OC(=O)C)C(O)=C(C6OC(C(O)C(C6)OC7OC(C(OC8OC(C(O)C(C8)OC9OC(C(O)C(C9)OC)C)C)C(C7)O)C)C)C=C2</smiles> is Chattamycin B.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-chloro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1ccc(cc1[Hg])S(N)(=O)=O</smiles> is 3-mercuri-4-aminobenzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as arylmercury compound.
The molecule <smiles>OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is prunasin. Its functional parent is mandelonitrile. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as nitrile . It is also related to or classified as cyanogenic glycoside, monosaccharide derivative.
The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO</smiles> is A branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as heptasaccharide.
The molecule <smiles>CCCCC[C@H]1[C@H](O1)C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the chiral centres at positions 14 and 15 have R- and S-configuration respectively while that at position 13 remains unspecified. It has a role as a human metabolite. It is a conjugate acid of a 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-).
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a member of the class of phytosterols that is 5beta-cholestane carrying a hydroxy substituent at the 3beta-position. It has a role as a plant metabolite, a human urinary metabolite and an environmental contaminant. It is a cholestanoid, a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C1(=O)C=CC(C=C1)[NH3+]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as cyclohexadiene . It is also related to or classified as ammonium ion derivative.
The molecule <smiles>OC(=O)C(=O)Nc1ccc(cc1)C(O)=O</smiles> is 4-(oxaloamino)benzoic acid. Its functional parent is 4-aminobenzoic acid. It is also related to or classified as (oxaloamino)benzoic acid.
The molecule <smiles>S([C@@]1(N(C(=O)[C@@](SC)(CO)NC1=O)C)CC2=CC=CC=C2)C</smiles> is Bisdethiodi(methylthio)-1-demethylhyalodendrin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is the organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>[H]C(=O)\C=C\[C@H](O)CCCCC</smiles> is the R stereoisomer of (E)-4-hydroxynon-2-enal. It is also related to or classified as (E)-4-hydroxynon-2-enal .
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)O)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of 7-oxotaurodeoxycholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3.  It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>C1=C(C(=O)NC(=O)N1)CO</smiles> is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It derives from a uracil.
The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])(=O)OP([O-])([O-])=O)C=C2)C(=O)N1</smiles> is an organophosphate oxoanion that is the trianion of carbovir diphosphate, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O</smiles> is 3-acetoxymercuri-4-aminobenzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as arylmercury compound.
The molecule <smiles>O(C([H])([H])[H])[H]</smiles> is methanol-d1. It has the role of NMR solvent.  It is also related to or classified as primary alcohol . It is also related to or classified as volatile organic compound, alkyl alcohol, one-carbon compound, deuterated compound.
The molecule <smiles>O1[C@@H](CC(=O)C2=C1C(=C(OC)C=C2O)/C=C/C(C)=C)C3=CC=CC=C3</smiles> is Tephroleocarpin B. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O)CO[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)CO[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O[C@H]%16O[C@@H]([C@H]([C@@H]%16O[C@@H]%17O[C@@H]([C@H]([C@@H]%17O)O)CO)O)CO)CO[C@H]%18O[C@@H]([C@H]([C@@H]%18O[C@@H]%19O[C@@H]([C@H]([C@@H]%19O)O)CO)O)CO)C[C@H]%20O[C@@H]([C@H]([C@@H]%20O)O)OC[C@H]%21O[C@@H]([C@H]([C@@H]%21O)O)OC[C@H]%22OC([C@H]([C@@H]%22O)O)O</smiles> is an oligosaccharide (docosasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl. It is also related to or classified as oligosaccharide .