anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H](CCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (14R)-14-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (14R)-14-hydroxypentadecanoic acid . It is a conjugate acid of ascr#26(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .
The molecule NC(C[13C](O)=O)[13C](O)=O NC(C[13C](O)=O)[13C](O)=O is A (13)C-modified compound that is apspartic acid in which the carbon atoms at postions 1 and 4 are present as their (13)C isotopes.  It is also related to or classified as aspartic acid  . It is also related to or classified as (13)C-modified compound .
The molecule Oc1cccc(c1)-c1cc(Cl)ccc1Cl Oc1cccc(c1)-c1cc(Cl)ccc1Cl is an member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-3-ol at C-2' and -5'. Its functional parent is biphenyl-3-ol . It is also related to or classified as dichlorobenzene  . It is also related to or classified as hydroxybiphenyls  .
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1 C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1 is A (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19R,20S)-configuration. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate . It is also related to or classified as (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid  .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@H]([C@H](O)CC3=C(O)C2)C4=CC=C(O)C=C4)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@H]([C@H](O)CC3=C(O)C2)C4=CC=C(O)C=C4)CO is (2S,3R,4S,5S,6R)-2-[[(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H](CCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of ascr#26. It is also related to or classified as organic molecular entity .
The molecule O=C1N[C@@]2(ON(C(=O)/C=C(/CCO)\C)CCC2)C(=O)N[C@@]13ON(C(=O)/C=C(/CCO)\C)CCC3 O=C1N[C@@]2(ON(C(=O)/C=C(/CCO)\C)CCC2)C(=O)N[C@@]13ON(C(=O)/C=C(/CCO)\C)CCC3 is (-)-pestaloxazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1 C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1 is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion .
The molecule C[C@H](CCCCCCCCCC/C=C/C(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCCCCCCCCC/C=C/C(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is conjugate base of ascr#25-CoA. It is also related to or classified as organic molecular entity .
The molecule C1CCC(=O)C1 is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product.
The molecule CC(=CCC/C(=C/CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C is trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-trans-farnesyl diphosphate.
The molecule OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-fructose 6-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H](NCCS(O)(=O)=O)C(O)=O C[C@@H](NCCS(O)(=O)=O)C(O)=O is A derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen. Its functional parent is taurine . It is a conjugate acid of tauropinate(1-) . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as organosulfonic acid  . It is also related to or classified as D-alanine derivative .
The molecule O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O is (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate . It is also related to or classified as tricarboxylic acid .
The molecule C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO is A hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate . It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid .
The molecule CCCCCC1=C(C(=CC(=C1)O)O)C(=O)O is a member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has a role as a metabolite. It is a monocarboxylic acid, a member of benzoic acids, a member of resorcinols and a polyketide. It derives from an olivetol. It is a conjugate acid of an olivetolate.
The molecule CCCCCN(C)N=O is a nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has a role as a carcinogenic agent.
The molecule COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1 COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1 is A phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3. It is also related to or classified as phenolate anion .
The molecule [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)CCC([O-])=O [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)CCC([O-])=O is A bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite . It is also related to or classified as bile acid anion .
The molecule BrC1=C(O)C(O)=C(Br)C2=C1OC=3C(O)=C(C4=CC(Br)=C(O)C(=C4)Br)C(=C(C23)OC(=O)C)OC(=O)C BrC1=C(O)C(O)=C(Br)C2=C1OC=3C(O)=C(C4=CC(Br)=C(O)C(=C4)Br)C(=C(C23)OC(=O)C)OC(=O)C is Boletopsin 14. It is also related to or classified as organobromine compound  . It is also related to or classified as dibenzofurans .
The molecule C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCC=O is a triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). It is a triterpenoid and an aldehyde.
The molecule C(CS)C(C(=O)[O-])[NH3+] is an amino acid zwitterion of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a tautomer of a homocysteine.
The molecule CCC[C@@H]1[C@H]2[C@](C(=O)O2)(NC1=O)[C@H](C(C)C)O is a beta-lactone proteasome inhibitor derived from lactacystin. It has a role as a proteasome inhibitor. It is a beta-lactone and a lactam. It derives from a lactacystin.
The molecule CC1(CC1(C)C(=O)O)C(=O)NC2=CC(=CC(=C2)Cl)Cl is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by methyl groups at positions 1 and 2 and a 3,5-dichlorophenylcarbamoyl group at position 2. It is an anilide, a dichlorobenzene, a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
The molecule CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O is a semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug.
The molecule CCC(=O)/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O is an icosanoid anion resulting from the removal of a proton from the carboxy group of 18-oxoresolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 18-oxoresolvin E1.
The molecule CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is an amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-D-Man residue and at position 3 by a alpha-D-Man-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino hexasaccharide .
The molecule C(CCC(O)=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO C(CCC(O)=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO is A hydroperoxy fatty acid that is (14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 5S. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate . It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid .
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is also related to or classified as bile acid anion .
The molecule C1CO[C@H]2[C@@H]1[C@H](CO2)OC(=O)CO is a furofuran that is (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol in which the hydroxyl hydrogen is replaced by a glycolate group. It is a furofuran, a cyclic acetal and a glycolate ester.
The molecule C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N is a glutathione conjugate that is the S-cyano(indol-3-yl)methyl derivative of glutathione. It has a role as a metabolite. It is a member of indoles, a nitrile and a glutathione conjugate. It derives from an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Gly(1-).
The molecule C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCC C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCC is A fatty acid-taurine conjugate derived from icosanoic acid. It has the role of mouse metabolite . Its functional parent is icosanoic acid . It is a conjugate acid of N-icosanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .
The molecule C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)O C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)O is an epoxy fatty acid that is (9Z)-11-hydroxyoctadecenoic acid in which the epoxy group is located across positions 12 and 13. It has the role of human xenobiotic metabolite . It is a conjugate acid of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-) .     It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , monounsaturated fatty acid , octadecanoid , epoxy fatty acid .
The molecule [H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@@]3([H])C1)C2(C)C [H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@@]3([H])C1)C2(C)C is A taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by hydroxy groups at the 5alpha and 13alpha positions. It has the role of metabolite . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as taxane diterpenoid .
The molecule C1C[NH2+]C[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 is an organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a paroxetine.
The molecule CO[C@@H]1CO[C@@H]([C@@H]([C@H]1N)N)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H](C[C@H](O3)CN)O)N)N)N is an aminoglycoside antibiotic that is part of an antimicrobial complex consisting of factors 1,2,3,5 from a soil isolate named Streptomyces hofunensis. It has a role as an antimicrobial drug and a bacterial metabolite. It is an amino cyclitol glycoside and an aminoglycoside antibiotic.
The molecule CCOP(=S)(OCC)OP(=S)(OCC)OCC is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a dithiodiphosphoric acid.
The molecule CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC is a mycinamicin cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group.
The molecule COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O is conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of (S)-coclaurine . It is also related to or classified as ammonium ion derivative .
The molecule [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)CCC([O-])=O [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)CCC([O-])=O is A bile acid anion that is the conjugate base of cholic acid. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as cholanic acid anion , bile acid anion .
The molecule O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@]([C@@H](/C=C\CC(=C)C(C)C)CC4)(C)CC3)=CC2)(CO)CC1 O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@]([C@@H](/C=C\CC(=C)C(C)C)CC4)(C)CC3)=CC2)(CO)CC1 is Abscisterol F. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/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 is a trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a trans-3-enoyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).
The molecule CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)[O-] is a organosulfate oxoanion that is the monoanion obtained by the deprotonation of the sulfate function of callysponginol sulfonic acid A. It is a conjugate base of a callysponginol sulfonic acid A.
The molecule C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO is A hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate . It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid .
The molecule [H][C@@](C)(CCCC(C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C [H][C@@](C)(CCCC(C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has the role of bile acid metabolite . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid . It is also related to or classified as cholestanoyl-CoA .
The molecule OC(=O)CC([O-])=O OC(=O)CC([O-])=O is malonate(1-). It is a conjugate acid of malonate(2-) . It is also related to or classified as dicarboxylic acid monoanion .
The molecule C1=C(NC=N1)C[C@@H](CO)N is an amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer). It has a role as an EC 2.3.1.97 (glycylpeptide N-tetradecanoyltransferase) inhibitor, a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a member of imidazoles and an amino alcohol. It is a conjugate base of a L-histidinol(1+).
The molecule C/C/1=C\\CC[C@@]2([C@@H](O2)C[C@H]3[C@H]([C@@H](/C(=C/CC1)/C)O)OC(=O)C3=C)CO is a cembrane diterpenoid isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle, a secondary alcohol and a primary alcohol.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O is 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid. It is a conjugate acid of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate . It is also related to or classified as oxo-5beta-cholanic acid .
The molecule C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-ribose.
The molecule C([C@@H](C(=O)O)NC=O)C(=O)O is a N-formyl amino acid that is the N-formyl-derivative of L-aspartic acid. It has a role as a mouse metabolite. It is a N-acyl-L-aspartic acid and a N-formyl amino acid. It is a conjugate acid of a N-formyl-L-aspartate(2-).
The molecule [H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C [H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C is A taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by an acetoxy group at the 5alpha position. It is also related to or classified as acetate ester  . It is also related to or classified as taxane diterpenoid .
The molecule C(CCCCCCC/C=C\C(C1C(CCCCC)O1)O)(=O)[O-] C(CCCCCCC/C=C\C(C1C(CCCCC)O1)O)(=O)[O-] is (9Z)-11-hydroxy-12,13-epoxyoctadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O is A cholestanoid that is 5beta-cholestan-26-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as dihydroxy monocarboxylic acid , cholestanoid .
The molecule C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F is a benzoylurea insecticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a difluorobenzene. It has a role as a mite growth regulator. It derives from a diphenyl ether.
The molecule C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O is a biflavonoid that is apigenin substituted by a 4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy group at position 6. A diflavonyl ether, it is isolated from Rhus succedanea and has been found to possess significant cytotoxic potential. It has a role as a neuroprotective agent, an antineoplastic agent and a metabolite. It is a biflavonoid, an aromatic ether and a hydroxyflavone. It derives from an apigenin.
The molecule C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)O.[Na+].[Na+].[Na+].[Na+].[Na+] is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a peptide antibiotic and a polymyxin. It contains a colistimethate B(5-). It derives from a colistin B.
The molecule CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C is (R)-lavandulyl diphosphate. Its functional parent is (R)-lavandulol . It is also related to or classified as lavandulyl diphosphate  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCN)COS(=O)(=O)[O-])O)O is the organosulfate oxoanion that is N-acetylated 6-O-sulfonato-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl N-acetyl-6-O-sulfo-beta-D-glucosaminide.
The molecule C1C[C@@H]2[C@H]1[C@@H]3[C@H]2[C@@H]4[C@H]3[C@@H]5[C@H]4[C@H](C5)CCCCCCCC(=O)O is a carbocyclic fatty acid consisting of octanoic acid which is terminally substituted by five fused cyclobutane-rings ([5]-ladderane). Ladderane fatty acids can be found in anammox bacteria. It is a ladderane, a carbocyclic fatty acid and a saturated fatty acid. It derives from an octanoic acid.