mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 10. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(5S,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1COCCN1CCNC2=CC3=C(C=C2)ON=C3C4=CC(=C(C=C4O)O)Cl</smiles> is a member of the class of 1,2-benzoxazoles carrying 2,4-dihydroxy-4-chlorophenyl and (2-morpholin-4-ylethyl)amino substituents at positions 3 and 5 respectively. It has a role as a Hsp90 inhibitor. It is a member of 1,2-benzoxazoles, a member of morpholines, a member of resorcinols, a member of monochlorobenzenes, a tertiary amino compound, a secondary amino compound and an aromatic amine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is a branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. It is a trisaccharide, a beta-D-galactoside and a beta-D-glucoside. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)O)O</smiles> is a HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton. It has a role as a human xenobiotic metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HETrE(1-).
The molecule <smiles>Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1</smiles> is an organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3. It is a conjugate acid of (S)-norcoclaurine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.
The molecule <smiles>CCS(=O)(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO</smiles> is (2S,3S,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E,19E)-docosahexaenoyl. It has a role as a rat metabolite and a mouse metabolite.
The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CC1(N)P(=O)(O)O</smiles> is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group. It derives from a phosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(1-).
The molecule <smiles>C1=C(C=C(OC1=O)CC(=O)CCCCCCCCCCCCCCO)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 16-hydroxy-2-oxohexadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a primary alcohol.
The molecule <smiles>[H]C(=O)C\C=C/CCCCCCCC(O)=O</smiles> is A C12, omega-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids. Its functional parent is cis-9-dodecenoic acid. It is also related to or classified as aldehyde . It is also related to or classified as oxo fatty acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> is N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=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(4-) arising from deprotonation of the phosphate and diphosphate functions of nonadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a nonadecanoyl-CoA.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@H]1C)C)OC)C</smiles> is 1-(2-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O</smiles> is an erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of an erythromycin A.
The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2NC(=O)NC3=O)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of xanthosine 5'-triphosphate and ethanol. It derives from an ethanol and a XTP.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a monosaccharide derivative that is alizarin substituted by a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It is a beta-D-glucoside, a monosaccharide derivative and a monohydroxyanthraquinone. It derives from an alizarin.
The molecule <smiles>O=C(O)/C=C/C=C1C=C[C@H]2[C@@]13O[C@@H]3[C@@H](CCCCCC)CN2</smiles> is Camporidine A.  It is also related to or classified as epoxide . It is also related to or classified as piperidines.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)O)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol. It is also related to or classified as glycoside .
The molecule <smiles>N#CSSC#N</smiles> is thiocyanogen. It is also related to or classified as organic disulfide . It is also related to or classified as pseudohalogen .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate.
The molecule <smiles>CC(=O)OC1=C(C=C(C=C1OC)C(=O)O)OC</smiles> is a phenyl acetate obtained by the formal condensation of hydroxy group of syringic acid with acetic acid. It is a dimethoxybenzene, a member of benzoic acids and a member of phenyl acetates. It derives from a syringic acid.
The molecule <smiles>O1OC(CC1C2OOC(C2)/C=C/C=C/CCCCC)C(OO)CCCC(OC)=O</smiles> is methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1=C(C=C(C(=C1I)[O-])I)CC(C(=O)[O-])O</smiles> is the conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxy-3,5-diiodophenyl)lactic acid.
The molecule <smiles>C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(O)=O)(=O)=O)=O)Cl</smiles> is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide.      It is also related to or classified as N-sulfonylurea . It is also related to or classified as benzoic acids, aromatic ether, organochlorine pesticide, pyrimidines, sulfamoylbenzoate.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol. It is also related to or classified as glycoside .
The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO)F</smiles> is (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1[O-])O</smiles> is a phenolate anion obtained by deprotonation of the 2-hydroxy group of norsolorinic acid anthrone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a norsolorinic acid anthrone.
The molecule <smiles>NC(=[NH2+])NCCCC[NH2+]CCC[NH3+]</smiles> is A guanidinium ion obtained by protonation of the guanidino as well as the primary and secondary amino functions of N(1)-aminopropylagmatine; major species at pH 7.3. It is a conjugate acid of N(1)-aminoaminopropylagmatine. It is also related to or classified as guanidinium ion .
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@H](CC1)O)=O)C)C)CC(C)C</smiles> is Amiaspochalasin H. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-proline.
The molecule <smiles>C(=O)(NC=1N(N=C(C1)C(C)(C)C)C)NC2=CC=C(C=C2)Cl</smiles> is A member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as phenylureas, pyrazoles, monochlorobenzenes.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol. It is also related to or classified as glycoside .
The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)CCCCCN2C(=O)C3=C(C=CS3)NC2=S</smiles> is 4-[1-oxo-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexyl]-1-piperazinecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is the reduced 1,5-dihydro form of flavin mononucleotide. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a FMNH2(2-) and a FMNH2(3-).
The molecule <smiles>C(CCCCCCCCCCC(=O)O)CCCCCCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid obtained by monohydroxylation of the terminal methyl group of docosanoic acid. It has a role as a metabolite. It derives from a docosanoic acid. It is a conjugate acid of a 22-hydroxydocosanoate.
The molecule <smiles>O1[C@@H](OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1CO</smiles> is Taxifolin 3-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1CCl)[N+](=O)[O-]</smiles> is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has a role as a mutagen. It is a C-nitro compound and a member of benzyl chlorides.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 13-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 13-hydroxytridecanoic acid. It is a conjugate acid of an oscr#22(1-).
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)NC(C)=O)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol. It is also related to or classified as glycoside .
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA.
The molecule <smiles>C(CCNC(=O)C)[C@@H](C([O-])=O)NC(=O)C</smiles> is A monocarboxylic acid anion that is the conjugate base of bisorcic, 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>C1=CC=C(C(=C1)C2=NC(=CNC3=CC=CC=N3)C(=O)O2)Br</smiles> is 2-(2-bromophenyl)-4-[(2-pyridinylamino)methylidene]-5-oxazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@@H]([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O)O</smiles> is a galactonate that is the conjugate base of L-galactonic acid. It has a role as a human metabolite. It is a conjugate base of a L-galactonic acid. It is an enantiomer of a D-galactonate.
The molecule <smiles>CN([C@H](CC1=CC=CC=C1)C(=O)N[C@@H]2CCCCNC2=O)C(=O)CCCCCCCC=C</smiles> is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a dec-9-enoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of caprolactams and a lipopeptide. It derives from a dec-9-enoic acid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol. It is also related to or classified as glycoside .
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is an HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroxy group is at position 13 (with S-configuration). It has a role as a mouse metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a conjugate acid of a 13(S)-HODE(1-).
The molecule <smiles>C[C@@H]([C@]12CCC[NH+]3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-minovincinine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a (+)-minovincinine. It is an enantiomer of a (-)-minovincinine(1+).
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC[C@H](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 a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA.
The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)[O-]</smiles> is the conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxyglycyrrhetinic acid.
The molecule <smiles>CCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O</smiles> is a branched glycoside consiting of propyl alpha-L-rhamnoside having alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues at the 2- and 2-positions respectively. It is a glycoside and a trisaccharide derivative.
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=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9S,10S)-9-[[cyclohexylmethyl(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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCN</smiles> is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium.
The molecule <smiles>CC(C)C(=O)C1(CC(CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)O</smiles> is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic hemiketal and a tirucallane triterpenoid.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])(O)[C@@H](CO)O)C)O)[H])[H]</smiles> is A 17alpha-hydroxy-C21-steroid that is cortisol in which the 20-oxo group has been reduced to a hydroxy group. It is a metabolite of cortisol identified in the urine of horses and humans, and its urinary excretion is increased in obesity. It has the role of mammalian metabolite. It has the role of human urinary metabolite. Its functional parent is cortisol. It is also related to or classified as 17alpha-hydroxy-C21-steroid .  It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 21-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-cyclohexyl-3-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC</smiles> is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol. It is a member of methoxybenzenes and an alkyl cinnamate.