mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(OC(=C1C(=O)[O-])CC(=O)[O-])[O-]</smiles> is trianion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid arising from deprotonation of the two carboxy groups as well as removal of the acidic proton at C2; major species at pH 7.3. It is a conjugate base of a 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid.
The molecule <smiles>[H][C@]12O[C@@]1([H])[C@](O)(\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O)C=C(NC(=O)\C=C\C=C\C=C\C(C)CC)C2=O</smiles> is an epoxide isolated from Streptomyces sp. E-1511. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and an antibiotic. It has the role of antimicrobial agent. It has the role of anti-inflammatory agent. It has the role of EC 3.4.22.36 (caspase-1) inhibitor. It has the role of bacterial metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as epoxide . It is also related to or classified as enol . It is also related to or classified as cyclic ketone.
The molecule <smiles>C1=CC(=CC(=C1)C(=O)[O-])C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)O</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is a conjugate base of a futalosine.
The molecule <smiles>C1=CC(=CC=C1[N+]#N)[As](=O)(O)O</smiles> is the aromatic diazonium ion corresponding to (p-aminophenyl)arsonic acid (arsanilic acid). It is an aromatic diazonium ion and an organoarsenic compound.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is A polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)OP(=O)(O)O)O)N</smiles> is a (2'->5')-dinucleotide comprising guanosine and adenosine connected by a 2'->5' linkage and with a phosphate group at the 3'-terminus. It is a (2'->5')-dinucleotide, an adenyl ribonucleotide and a guanyl ribonucleotide. It is a conjugate acid of a Gp[2'-5']Ap[3'](3-).
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-[(3R,9R,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>[H][C@]12O[C@@]1([H])[C@@](O)(C=C(NC(=O)\C=C\C=C\CC(C)C)C2=O)\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O</smiles> is A polyene antibiotic isolated from the fermentation broth of Streptomyces sp.E-1625 that exhibits inhibitory activity towards the recombinant human interleukin-1beta converting enzyme (ICE). It also shows weak antibacterial activity against strains like Enterococcus faecium, Staphylococcus aureus and Bacillus subtilis. It has the role of metabolite. It has the role of antibacterial agent. It has the role of anti-inflammatory agent. It is also related to or classified as secondary carboxamide .  It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as enol .  It is also related to or classified as enamide . It is also related to or classified as polyene antibiotic, cyclic ketone.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is a cationic sphingoid that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a phytosphingosine.
The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4</smiles> is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, an azaspiro compound, a member of pyrrolidin-2-ones, a member of piperidines and an organofluorine compound. It is a conjugate base of a rolapitant(1+).
The molecule <smiles>[N+]</smiles> is nitrogen(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as monoatomic nitrogen.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O</smiles> is a glucotriose consisting of three beta-D-gluopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-cellobiose.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]12C=C(C)C[C@@]3(Oc4ccc(O)cc14)C(=O)C=CC(=O)[C@]23CC=C(C)C</smiles> is an organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. It has the role of metabolite. It has the role of antidote. It is also related to or classified as phenols . It is also related to or classified as cyclic ether, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-3-oxoicosatrienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> is (6R,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is A polyprenyl glycosyl phosphate consisting of the trisaccharide alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z)-eicosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z)-eicosenoyl-CoA.
The molecule <smiles>CSCCCC(N)C([O-])=O</smiles> is the alpha-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion, sulfur-containing amino-acid anion.
The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribitol 5-phosphate.
The molecule <smiles>Oc1cc(O)c2oc3c(oc2c1)c(O)cc1oc2c(O)cc(O)cc2oc31</smiles> is A phlorotannin that is [1,4]benzodioxino[2,3-a]oxanthrene substituted by hydroxy groups at positions 1, 3, 6, 9 and 11. Isolated from the brown alga Ecklonia stolonifera, it exhibits radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. Its functional parent is phloroglucinol. It is also related to or classified as oxacycle, organic heteropentacyclic compound, phlorotannin.
The molecule <smiles>CCC/C=C/C1=CC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a prenyl group at position 6 and a pent-1-en-1-yl group at position 2. Isolated from Chaetomium globosum, it exhibits radical scavenging activity. It has a role as a radical scavenger and a Chaetomium metabolite. It is a member of 1-benzofurans, an aldehyde and a member of phenols.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+])O</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has a role as a metabolite.
The molecule <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(O)cc(O)c4Oc23)c1</smiles> is A phlorotannin that is oxanthrene-1,3,6,8-tetrol substituted by a 3,5-dihydroxyphenoxy moiety at position 4. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is phloroglucinol. It is also related to or classified as phlorotannin.
The molecule <smiles>C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]</smiles> is a tetracarboxylic acid anion that is the conjugate base of gadoteric acid. It is a conjugate base of a gadoteric acid.
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)OC(=O)C)O)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-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 an acetate ester, a C-glycosyl compound, a member of anthracenes and a polyphenol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C(O)=O</smiles> is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid. It has the role of metabolite. Its functional parent is pentalenene. It is a conjugate acid of 1-deoxypentalenate. It is also related to or classified as sesquiterpenoid, carbotricyclic compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide that is alpha-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. Its functional parent is alpha-D-glucose. Its functional parent is N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C(C(C)=O)/C(=C\C(=O)OC)[C@]3(C)CC[C@@]21C)C(=O)OC</smiles> is A tetracyclic triterpenoid that is 3,24-dinor-2,4-seco-friedelan-1(10),5,7-triene substituted by methoxycarbonyl groups at positions 2 and 29 and an oxo group at position 4. Isolated from the root bark of Hippocratea excelsa, it exhibits anti-protozoal activity against Giardia intestinalis. It has the role of metabolite. It has the role of antiprotozoal drug. It is also related to or classified as methyl ester .  It is also related to or classified as enoate ester . It is also related to or classified as tetracyclic triterpenoid, methyl ketone.
The molecule <smiles>CC(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)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxybutanoyl-CoA.
The molecule <smiles>C[C@@H](C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O</smiles> is the product from the formal condensation of the alcohol group of L-lactic acid with the terminal phosphate group of guanosine 5'-diphosphate. It is a carboxyalkyl phosphate and a member of guanosines. It is a conjugate acid of a L-lactyl-2-diphospho-5'-guanosine(3-).
The molecule <smiles>C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F</smiles> is a pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT). It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolopyridine, an organochlorine compound, an aminopyridine, an organofluorine compound and a secondary amino compound.
The molecule <smiles>S1C(N(N=O)C(SC1C)C)C</smiles> is N-Nitrosothialdine. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic 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=CN(C=N3)C</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C</smiles> is A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. It has the role of geroprotector. It has the role of human metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as steroid hormone, seco-cholestane, D3 vitamins, hydroxy seco-steroid.
The molecule <smiles>CCCCC/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-]</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J2. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J2.
The molecule <smiles>[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is conjugate acid of 16-methoxytabersonine arising from protonation of the endocyclic tertiary amino group. It is a conjugate acid of 16-methoxytabersonine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-[(3R,9R,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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C=CC=C1C(NCC(O)=O)=O</smiles> is A glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has the role of human metabolite. Its functional parent is 2-furoic acid. It is a conjugate acid of N-(2-furoyl)glycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as furans.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N</smiles> is 2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group. It has a role as an antibacterial agent. It is a 2,6-dideoxy-alpha-D-glucoside and an aminoglycoside. It is a conjugate base of a neamine(4+).
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and an undecanoic acid.
The molecule <smiles>CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1</smiles> is A member of the class of pyrroles that is 4-bromo-1H-pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and trifluoromethyl groups, respectively. A proinsecticide used for termite control and crop protection against several insects and mite pests. It has the role of proinsecticide. It has the role of proacaricide. Its functional parent is tralopyril. It is also related to or classified as hemiaminal ether . It is also related to or classified as nitrile . It is also related to or classified as organochlorine insecticide, pyrroles, organochlorine acaricide, organofluorine insecticide, organofluorine acaricide, monochlorobenzenes.
The molecule <smiles>NC(CCC(O)=O)C(O)=O</smiles> is an alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. It has the role of fundamental metabolite. It is a conjugate acid of glutamate(1-). It is also related to or classified as polar amino acid . It is also related to or classified as alpha-amino acid .
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Gibberella fujikuroi. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A1(1-).
The molecule <smiles>OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(CO)C4O)OC5C(O)C(OC(CO)C5O)OC6C(O)C(OC(CO)C6O)OC7C(O)C(O)OC(CO)C7O)C(O)C(O)C1O</smiles> is A glucoheptaose consisting of seven D-glucopyranose units joined by sequential beta-(1->3) linkages. It is also related to or classified as glucoheptaose.
The molecule <smiles>O1C=CC=C1C(NCC([O-])=O)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-(2-furoyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acylglycinate .
The molecule <smiles>CC(=CCC1=C2C(=CC=C1)NC3=CC=CC(=C3N2)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of 5,10-9-dimethylallyldihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5,10-dihydro-9-dimethylallylphenazine-1-carboxylic acid.
The molecule <smiles>O[C@H]1C([C@@H]([C@@]2(C3C(C[C@@]1(C2=O)[H])=C4[C@](CC3)([C@@H](OC(O)C4)C=5C=COC5)C)C)CC(OC)=O)(C)C</smiles> is 3,16-Dideoxymexicanolide-3alpha-diol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=NN(C(=O)C1=CC=CC2=CC=CO2)C3=CC=C(C=C3)C(=O)OC(C)C</smiles> is 4-[4-[3-(2-furanyl)prop-2-enylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid propan-2-yl ester. It is also related to or classified as isopropyl ester .
The molecule <smiles>NC(CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of glutamate(1-). It has the role of fundamental metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O</smiles> is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.