mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C1(OC(CC(O)C1NC(C)=O)(OC1C(O)C(COS(O)(=O)=O)OC(OC2C(O)C(O)C(O)OC2CO)C1O)C(O)=O)C(O)C(O)CO</smiles> is A linear amino trisaccharide consisting of an alpha-sialyl residue linked (2->3) to an O-6-sulfated beta-D-galactosyl residue that in turn is linked (1->4) to a D-glucopyranosyl residue at the reducing end. It is found in human and rat milk. It has the role of human metabolite. It has the role of rat metabolite. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O</smiles> is a biflavonoid that is the 7,4'-dimethyl ether derivative of amentoflavone. Isolated from Ginkgo biloba and Dioon, it exhibits anti-HSV-1, antineoplastic and inhibitory activities towards arachidonate 5-lipoxygenase and cyclooxygenase 2. It has a role as an anti-HSV-1 agent, a cyclooxygenase 2 inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a metabolite. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from an amentoflavone.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H](N)C(O)=O</smiles> is an S-polyprenyl-L-cysteine where the polyprenyl moiety is specified as geranylgeranyl. It is also related to or classified as S-polyprenyl-L-cysteine.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCO[C@@H](C6)OC)O</smiles> is a member of morpholines, an anthracycline antibiotic, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.
The molecule <smiles>O=C1C=2O[C@]([C@@H]3CC[C@@](C=C3C2C(=O)C=4C1=C(O)C=C(O)C4)(O)C)(CCC=C(C)C)C</smiles> is Hydroxydebromomarinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)OC(=O)C)OC(=O)/C=C/C3=CC=C(C=C3)O</smiles> is a pyranone that is a carboxylic ester of trans-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of phenols, a member of cyclopropanes, a cinnamate ester and a member of 2-pyranones. It derives from a trans-4-coumaric acid.
The molecule <smiles>OC(=O)\C(=N\OC)\C(C)C</smiles> is an oxime O-ether that is isovaleric acid in which both of the methylene hydrogens at position 2 have been replaced by a methoxyimino group. Its functional parent is isovaleric acid.  It is also related to or classified as oxime O-ether . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C(C(=O)C(=O)[O-])S</smiles> is the conjugate base of 3-mercaptopyruvic acid. It has a role as a human metabolite. It is a conjugate base of a 3-mercaptopyruvic acid.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCNC(N)=N</smiles> is E64. It has the role of antiparasitic agent. It has the role of protease inhibitor. It has the role of antimalarial. It is also related to or classified as epoxy monocarboxylic acid, guanidines, L-leucine derivative, dicarboxylic acid monoamide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and arachidonoyl respectively. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC4=CC=C(C=C4)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 4-hydroxyphenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is phenylacetyl-CoA(4-). It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@@]12CC[C@@H](CC1)C(C)(C)O2</smiles> is 1,8-cineole. It has the role of flavouring agent. It is also related to or classified as cineole.
The molecule <smiles>C1=C(C=C2C(=C1O)C(=O)/C(=C/C3=CC(=C(C(=C3O)Br)O)Br)/O2)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2', 4, 4' and 6' and bromo groups at positions 3' and 5' respectively. It is a hydroxyaurone and a dibromobenzene. It derives from an aurone.
The molecule <smiles>COc1ccc2c(c1)occ(-c1ccccc1)c2=O</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 7. It is also related to or classified as 7-methoxyisoflavones .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N.[Mg+2]</smiles> is an organophosphate oxoanion that is MgADP which has lost the proton attached to the diphosphate moiety. It contains a magnesium(2+). It is a conjugate base of a MgADP.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with all-cis-icosa-8,11,14-trienoic acid. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>CSCC[C@H](N)C(O)=O</smiles> is the L-enantiomer of methionine. It has the role of micronutrient. It has the role of nutraceutical. It has the role of antidote to paracetamol poisoning. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of L-methioninate. It is also related to or classified as methionine .  It is also related to or classified as L-alpha-amino acid . It is also related to or classified as aspartate family amino acid, proteinogenic amino acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-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>CCCCCCCCCCCC/C=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-methylpentadecenoyl-CoA in which the double bond is located at position 2 (geochemistry not specified). It is a 2-methylpentadecenoyl-CoA, an alk-2-enoyl-CoA and a monounsaturated fatty acyl-CoA.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O</smiles> is the glycosyloxyflavone resulting from the condensation of the hydroxy group at position 7 of luteolin with the 1 position of 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid. It is a trihydroxyflavone, a glycosyloxyflavone, a dicarboxylic acid, a disaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)].
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)COC(=O)C)O)NC(=O)C)O)C)O)O)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of an acetyl group to 50% of the O-6 positions of the GlcNAc residue. The structure provided is representative of that in Shigella flexneri serotype 2a and shows the repeating unit containing the acetyl group on the GlcNAc residue. It has a role as an antigen.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-).
The molecule <smiles>C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]</smiles> is a pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex. It has a role as an explosive and a vasodilator agent.
The molecule <smiles>Nc1c(O)c2ccc(O)cc2oc1=O</smiles> is A hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has the role of metabolite. It is a conjugate acid of 3-amino-4,7-dihydroxycoumarin(1-). It is also related to or classified as hydroxycoumarin.
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC</smiles> is N-docosanoyl-3-ketodihydrosphingosine. Its functional parent is behenate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .
The molecule <smiles>C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)C</smiles> is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-glaucine. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-glaucine.
The molecule <smiles>[H]C(CNc1ncnc2[nH]cnc12)=C(C)CO</smiles> is zeatin. It has the role of cytokinin. It is also related to or classified as 6-isopentenylaminopurine.
The molecule <smiles>C(CCCCCCCCCC)CCCCC(OC(C)(C)C)=O</smiles> is A hexadecanoate ester in which the carboxy hydrogen of hexadecanoic acid has been replaced by a tert-butyl group. It is also related to or classified as tert-butyl ester . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. It has a role as a human metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a glycochenodeoxycholate.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>NC(CC1=C[NH+]c2ccccc12)C(O)=O</smiles> is tryptophanyl radical cation. Its functional parent is tryptophan. It is a conjugate acid of tryptophanyl radical. It is also related to or classified as alpha-amino-acid radical cation.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(NC2=O)N)N</smiles> is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-hydroxy substituent. It is an aminopyrimidine and a hydroxypyrimidine. It derives from a trimethoprim.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is an amino nonasaccharide consisting of nine (1->6)-linked N-acetyl-beta-D-glucosamine residues; a synthetic oligosaccharide version of poly(N-acetyl-beta-D-glucosamine) (PNAG). It contains a N-acetyl-beta-D-glucosaminyl group and a [6)-beta-D-GlcpNAc-(1->] residue.
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)C(=O)C3CCCCC3</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-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC2=C(C=C1C(=O)CCC(=O)O)[C@H](CC2(C)C)C(C)C</smiles> is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.
The molecule <smiles>P(OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O</smiles> is A disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-mannose. Its functional parent is alpha-D-mannose 6-phosphate. It is also related to or classified as disaccharide phosphate, glycosylmannose derivative.
The molecule <smiles>C=1(C(=CC=CC1)N)C=2C(=C(C=CC2)O)O</smiles> is 2'-aminobiphenyl-2,3-diol. It has the role of mouse metabolite. Its functional parent is biphenyl-2,3-diol. It is also related to or classified as aminobiphenyl.
The molecule <smiles>CCCCCCCCCCCCC/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 hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a hexadecenoyl-CoA and an 11,12-saturated fatty acyl-CoA.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N</smiles> is a naphthodithiin that is 5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin which is substituted by nitrile groups at positions 2 and 3. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a naphthodithiin, a dinitrile and a member of p-quinones.
The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)O</smiles> is a tetracenomycin that is 1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a member of tetracenequinones, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin D3(1-).
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid bearing an additional 15-hydroxy substituent. It has a role as a mouse metabolite. It is a HEPE and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as fatty acid anion 20:0 . It is also related to or classified as 2-saturated fatty acid anion .
The molecule <smiles>[H]O[Br](=O)(=O)=O</smiles> is perbromic acid. It is a conjugate acid of perbromate. It is also related to or classified as bromine oxoacid.
The molecule <smiles>CS(=O)CCCCCCCCN</smiles> is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a primary amino compound and a sulfoxide.
The molecule <smiles>C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H]</smiles> is A tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequenceby peptide linkages. It is an inhibitor of the calpains, a family of calcium-activated proteases which promote cell death. It has the role of serine protease inhibitor. It has the role of cathepsin B inhibitor. It has the role of EC 3.4.21.4 (trypsin) inhibitor. It has the role of bacterial metabolite. It has the role of calpain inhibitor. It is also related to or classified as aldehyde . It is also related to or classified as tripeptide .
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O</smiles> is the carbohydrate acid derivative anion that is the conjugate base of baicalin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a baicalin.
The molecule <smiles>CCCCCCCC/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 CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z)-tetracosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z)-tetracosadienoyl-CoA.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCC/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 an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9Z)-octadecadienoyl-CoA.
The molecule <smiles>CC1=CC2=C(C(C)=C1Cl)N(CC(=O)O)C(CO2)=O</smiles> is 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid. It has the role of EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(NC(=O)CC[C@@H](C(=O)[O-])[NH3+])[O-])O)O</smiles> is major microspecies at pH 7.3 It is an organophosphate oxoanion, an organic phosphoramidate anion and an alpha-amino-acid anion. It derives from a CDP(3-) and a L-glutamine zwitterion.
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is N-icosanoyl-3-ketodihydrosphingosine. Its functional parent is icosanoate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](CO)N</smiles> is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is a member of amphetamines, an amino alcohol, a primary amino compound and a primary alcohol.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=O)O2)O</smiles> is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-).
The molecule <smiles>C(CCCCCC(CCC)C)CCCCC(O)=O</smiles> is A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 12. It has the role of marine metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>C(CCCCC(CC(=O)[O-])O)CCCCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 3,12-dihydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a medium-chain fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3,12-dihydroxylauric acid.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4S,7R,8S)-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>CCOP(=O)(O)OCC</smiles> is a dialkyl phosphate having ethyl as the alkyl group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a diethylphosphate(1-).
The molecule <smiles>C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O</smiles> is an aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs. It has a role as a membrane transport modulator. It is a secondary amino compound and an aminobenzoic acid. It derives from an anthranilic acid.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)[O-])C(=O)N)[NH+](C)C)O</smiles> is an organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion.
The molecule <smiles>COc1c2OCOc2cc2[nH]c3ccccc3c(=O)c12</smiles> is Evoxanthidine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>COc1c(OCC=C(C)C)cc2n(C)c3ccccc3c(=O)c2c1O</smiles> is Evoprenine. Its functional parent is acridone. It is also related to or classified as acridines.