mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)=C\CCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. Its functional parent is oleic acid. Its functional parent is 12-hydroxyoctadecanoic acid. It is a conjugate acid of 12-[(9Z)-octadecenoyloxy]octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCOCC4)CO</smiles> is LSM-41149. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(=CC1=CC(OC)=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C(OC)=C1)C(=O)C([H])=CC1=CC(OC)=C(O)C=C1</smiles> is A spermidine hydroxycinnamic acid conjugate in which N-1, N-5 and N-10 of spermidine have formed amide bonds with a molecule each of ferulic acid. Its functional parent is ferulic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .  It is also related to or classified as phenols . It is also related to or classified as enamide . It is also related to or classified as monomethoxybenzene, spermidine hydroxycinnamic acid conjugate.
The molecule <smiles>C([C@H](C(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2,3-bisphospho-D-glyceric acid.
The molecule <smiles>OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1</smiles> is A trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7. It has the role of EC 4.1.1.17 (ornithine decarboxylase) inhibitor. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of ferroptosis inhibitor. It has the role of geroprotector. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of angiogenesis inhibitor. It has the role of radical scavenger. It has the role of hormone antagonist. It has the role of prostaglandin antagonist. It has the role of EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It has the role of plant metabolite. It is a conjugate acid of baicalein(1-). It is also related to or classified as trihydroxyflavone.
The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O</smiles> is an icosanoid anion arising from deprotonation of the carboxylic acid function of 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid.
The molecule <smiles>[H]C(C)=C([H])CCCCC</smiles> is an octene that is octane containing one double bond at position 2. It has the role of mammalian metabolite. It has the role of human metabolite.  It is also related to or classified as octene . It is also related to or classified as volatile organic compound.
The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCCO)O</smiles> is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide.
The molecule <smiles>OC(=O)\C=C\C=C\C1=CC(=[N+]=[N-])C(=O)C=C1</smiles> is A diazo compound that is (2E,4E)-5-(cyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid substituted by diazo and oxo groups at positions 3 and 4, respectively. It is a conjugate acid of 3-diazoavenalumate. It is also related to or classified as diazo compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCC/C(=C/C(=O)N[C@@H](CCC(=O)N)C(=O)O)/C</smiles> is an N(2)-acyl-L-glutamine resulting from the formal condensation of the alpha-amino group of L-glutamine with the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It is a conjugate acid of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C(C(O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O</smiles> is A cyclic peptide found in several Streptomyces, consisting in the six following amino acids: D-valine, D-leucine, L-isoleucine, L-ornithine, L-beta-hydroxyasparagine and L-tryptophan. It has the role of bacterial metabolite. It is also related to or classified as homodetic cyclic peptide, indoles, azamacrocycle, primary amide.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)=C\CCCCCCCC</smiles> is A  monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H][C@@]12CC[C@@]3(C)C(C)=C4C[C@]5(C)CC[C@@H](C(C)C)[C@@]5([H])C[C@]4([H])[C@@]13CC[C@H]2C</smiles> is A sesterterpene that is produced by the heterologous expression of sesterterpene synthase EvQS from Aspergillus stellatus. It has the role of fungal metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin.
The molecule <smiles>C1C(=O)C2=C(C=C(C=C2OC1(C3=CC(=C(C=C3)O)O)O)O)O</smiles> is a pentahydroxyflavanone carrying the hydroxy groups at positions 2,3', 4', 5 and 7. It is a pentahydroxyflavanone and a member of 2-hydroxyflavanones.
The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO</smiles> is A glycosylfructose isolated from Daphnia magna. It has the role of Daphnia magna metabolite. It is also related to or classified as glycosylfructose.
The molecule <smiles>CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)[O-])(C)C)C)C5=COC=C5</smiles> is the conjugate base of deoxylimonoic acid; major species at pH 7.3. It is a conjugate base of a deoxylimonoic acid.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=[N+]2CCCC(=O)O)N(C)C</smiles> is the cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.
The molecule <smiles>CC(C)C1CCC(C)=C(O)C1=O</smiles> is A  cyclic monoterpene ketone that is  cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has the role of plant metabolite.  It is also related to or classified as enol . It is also related to or classified as cyclic monoterpene ketone.
The molecule <smiles>[C@@H](C(O)=O)(C1C(=C)C1)N</smiles> is A non-proteinogenic L-alpha-amino acid that is glycine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. It has the role of phytotoxin. It has the role of plant metabolite. It is also related to or classified as cyclopropanes, olefinic compound, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(NC)C=C1)C)C)C</smiles> is Mohangic acid B. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)N)CCC2)=O)C)=O)CC=3C=CC=CC3)=O)CO)=O)CO)=O)=O)C)[H])O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO</smiles> is A glycopeptide consisting of the Ara6 epitope attached to an Ala-Asn-Ser-Ser-Phe-Ala-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It is also related to or classified as glycopeptide .
The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\\C)C</smiles> is a macrolide antibiotic that is 20-oxotylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic, a monosaccharide derivative, an aldehyde and a tertiary amino compound. It derives from a tylactone.
The molecule <smiles>CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(=O)NC1=C2CCCC2=CC2=C1CCC2</smiles> is A member of the class of s-indacenes that is 1,2,3,5,6,7-hexahydro-s-indacene substituted by a ({[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}carbamoyl)amino group at position 4. It is a potent and selective NLRP3 inhibitor. It has the role of renoprotective agent. It has the role of NLRP3 inhibitor. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as N-sulfonylurea . It is also related to or classified as furans, s-indacenes.
The molecule <smiles>C[NH2+][C@H](CC1=CC=C(O)C(O)=C1)C([O-])=O</smiles> is N-methyl-D-dopa zwitterion. Its functional parent is D-dopa zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC[C@H]1C(=O)N(CC(=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)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation. It has a role as a drug metabolite.
The molecule <smiles>[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione. It has the role of plant metabolite.   It is also related to or classified as enone . It is also related to or classified as monomethoxybenzene, polyphenol, beta-diketone, diarylheptanoid.
The molecule <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNCC4CCC4</smiles> is 1-[(2S,3R,4S)-2-[(cyclobutylmethylamino)methyl]-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-azetidinyl]-1-propanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C(=C/CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO</smiles> is an N-glycosylzeatin that is zeatin in which the hydrogen attached to the nitrogen at position 9 of the adenine moiety is replaced by a beta-D-ribofuranosyl group. It has a role as a cytokinin. It is a N-glycosylzeatin and a member of adenosines. It derives from a N-ribosyl-N(6)-isopentenyladenine.
The molecule <smiles>O=C(O)C(=CCC[C@@]1([C@@H](C(=O)O)C[C@H]1C(=O)C)C)C</smiles> is Harzianoic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CO</smiles> is 3''-Amino-3''-deoxygentamicin A2. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC(C/C=C(/CO)\C)C(C)=C)/C)/C)/C)\C)(/C=C/C=C(/CCC(C/C=C(/CO)\C)C(C)=C)\C)\C</smiles> is A C50 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has the role of bacterial metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as diol . It is also related to or classified as C50 carotenoid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#26 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid. It is a conjugate acid of a bhas#26(1-).
The molecule <smiles>[H][C@@]12CCC3=C(C(=O)C=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C</smiles> is an abietane diterpenoid that is miltiradiene in which the carbon at position 11 has been oxidised to the corresponding oxo group. It has the role of plant metabolite. Its functional parent is miltiradiene. It is a conjugate acid of 11-oxomiltiradiene(1-). It is also related to or classified as abietane diterpenoid, carbotricyclic compound, cyclic ketone, tricyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCCCC)O</smiles> is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as decanoyl. It is a conjugate base of a N-decanoylsphingosine 1-phosphate.
The molecule <smiles>OC1=C(O)C=C(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1</smiles> is A beta-diketone that is curcumin in which the two methoxy groups have been replaced by hydroxy groups. It is a metabolite of curcumin. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as catechols . It is also related to or classified as enone . It is also related to or classified as polyphenol, beta-diketone, diarylheptanoid.
The molecule <smiles>CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O</smiles> is a trihydroxyflavone that is galangin substituted by a 1,1-dimethylallyl moiety at position 8. It is isolated from the buds of Platanus acerifolia. It is a trihydroxyflavone and a member of flavonols. It derives from a galangin.
The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O</smiles> is A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-ribulose 5-phosphate; major species at pH 7.3. It has the role of fundamental metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)\C)(/C=C/C=C(/CCC(C/C=C(/CO)\C)C(C)=C)\C)\C</smiles> is A C45 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has the role of bacterial metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as C45 carotenoid.
The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a beta-D-glucuronosyl-(1->2)-glucuronic acid residue attached at position 17. It is a 3-oxo-5alpha-steroid, a steroid glucosiduronic acid and a disaccharide derivative. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-).
The molecule <smiles>COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2.COS(=O)(=O)[O-]</smiles> is an azaheterocycle sulfate salt of amezinium. It is a sympathomimetic drug which suppresses noradrenaline reuptake and thereby elevating blood pressure. It is used for the treatment of low blood pressure in patients undergoing dialysis. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antihypotensive agent, a sympathomimetic agent and an adrenergic uptake inhibitor. It contains an amezinium.
The molecule <smiles>[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]</smiles> is a hydrate that is the dihydrate form of sodium nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a sodium nitroprusside.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)=C(O)C=C(OC)C2</smiles> is Kumatakenin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(CC)=C([H])CCCC</smiles> is an octene that is octane containing one double bond at position 3.  It is also related to or classified as octene . It is also related to or classified as volatile organic compound.
The molecule <smiles>C=CCSO</smiles> is an S-alkylsulfenic acid in which the alkyl group is specified as allyl. It has a role as a radical scavenger and a plant metabolite.
The molecule <smiles>CC(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(2S,3S)-6-acetyl-2-(hydroxymethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl</smiles> is A tetrachlorobiphenyl that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a p-chlorophenyl group. It is also related to or classified as trichlorobenzene . It is also related to or classified as tetrachlorobiphenyl, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)3-lipid IVA(7-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=CC3O)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Kaempferol 3-rutinoside 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O</smiles> is a branched hexasaccharide comprised of five alpha-D-mannose residues linked as shown and also to a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (3-deoxy-D-manno-oct-2-ulosonic acid; Kdo) residue at the reducing end, corresponding to the core oligosaccharide of the phytopathogenic bacterium Rhizobacterium radiobacter strain Rv3.
The molecule <smiles>C1=CC(=CC=C1N)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond. It derives from a beta-lactose.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(O)=O</smiles> is A monobactam phytotoxic dipeptide produced by Pseudomonas syringae, that causes wildfire disease in tobacco. It has the role of toxin. It has the role of bacterial metabolite. Its functional parent is tabtoxinine beta-lactam. It is also related to or classified as secondary alcohol . It is also related to or classified as dipeptide . It is also related to or classified as monobactam, L-threonine derivative.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O</smiles> is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. It has the role of prosthetic group. Its functional parent is riboflavin. It is a conjugate acid of 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-). It is also related to or classified as pyrimidoquinolines.
The molecule <smiles>C(=C(/C(=O)O)\\N)\\C(=O)O</smiles> is a 2,3-dehydroamino acid resulting from the formal dehydrogenation of the side chain of aspartic acid to introduce a C=C double bond at the 2-3 position.
The molecule <smiles>Oc1ccc(cc1)-c1c(Cl)c(Cl)c(O)c(Cl)c1Cl</smiles> is A tetrachlorobenzene formed formally by chlorination of biphenyl-4,4'-diol at C-2, -3, -5 and -6. Its functional parent is biphenyl-4,4'-diol. It is also related to or classified as tetrachlorobenzene .
The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)[C@H](O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-threonine. It is also related to or classified as acetamide . It is also related to or classified as dipeptide .
The molecule <smiles>C=C[CH+]C(=O)C(=O)[O-]</smiles> is a member of the class of allenes that is penta-3,4-dienoic acid carrying an additional oxo substituent at position 2 It is a member of allenes, an enone and a 2-oxo monocarboxylic acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@](C)(CCCC(C)C)O)[H])[H])C)[H])C</smiles> is an oxysterol that is cholesterol substituted by a hydroxy group at position 20. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 20-hydroxy steroid, oxysterol.
The molecule <smiles>C1C=COC2=NC=CN21</smiles> is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.
The molecule <smiles>[H]C(=CC1=CC(O)=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C(O)=C1)C(=O)C([H])=CC1=CC(O)=C(O)C=C1</smiles> is A spermidine hydroxycinnamic acid conjugate in which N-1, N-5 and N-10 of spermidine have formed amide bonds with a molecule each of caffeic acid. It has the role of plant metabolite. Its functional parent is caffeic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as catechols . It is also related to or classified as enamide . It is also related to or classified as spermidine hydroxycinnamic acid conjugate.
The molecule <smiles>[O-]C(CCCCCCCCCCC(CCCCCC)O)=O</smiles> is A hydroxy saturated fatty acid anion that is the conjugate base of 12-hydroxyoctadecanoic 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 hydroxy saturated fatty acid anion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.