mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. Its functional parent is Ins-1-P-Cer(t18:0/26:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0) .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 cholesteryl ester resulting from the formal condensation of the carboxy group of all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with the hydroxy group of cholesterol. It is a cholesteryl ester and a polyunsaturated fatty ester. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>[H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3</smiles> is aspidofractinine. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>C1=CC=C(C=C1)CCN2C(=O)C(C(=O)NC2=O)C(=O)C=CC3=CC=CC=C3</smiles> is LSM-31444. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)[NH3+])O)O)O</smiles> is polycationic form of chitosan arising from global protonation of the 2-amino groups; major species at pH 7.3. It is a conjugate acid of a chitosan.
The molecule <smiles>ClOOCl</smiles> is chlorine peroxide. It is also related to or classified as inorganic peroxide, dichlorine dioxide.
The molecule <smiles>NC(=O)NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O=C([C@H]1CO[C@H](C1)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is hyperione A, (rel)-. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6S,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>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin (penicillin G) by the epsilon-amino group of the L-lysine molecule. It contains a benzylpenicilloyl group. It derives from a benzylpenicillin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)(1-). It is also related to or classified as mannosylinositol phosphophytoceramide .
The molecule <smiles>CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2</smiles> is an organic cation that is 1,2,4,6-tetraoxohexahydropyrimidin-1-ium substituted by a cyclohex-1-en-1-yl group at position 5 and methyl groups at positions 3 and 5.
The molecule <smiles>O(C1=C(C=C(O)C=C1C)C)CC(O)C</smiles> is 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>[N+]=1(C2=C(C=CC=C2)C(=CC1)C(=C3N(C4=C(S3)C=CC=C4)C)[H])CCC[N+](CCC[N+](CCC[N+]=5C6=C(C=CC=C6)C(=CC5)C(=C7N(C8=C(S7)C=CC=C8)C)[H])(C)C)(C)C</smiles> is the tetracation of ToTo-1 dye. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as cyanine dye, quinolinium ion, benzothiazolium ion.
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](N)[C@@H]([C@H]5O)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)NCC(=O)O</smiles> is Pradimicin E. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CS(=O)(=O)O.C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of trovafloxacin and methanesulfonic acid. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antibacterial drug, an antimicrobial agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a trovafloxacin(1+).
The molecule <smiles>CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@H](C)N(C)C1=O)C(\C)=C\C)[C@@H](C)CC</smiles> is Lagunamide B. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3C(=O)C5=CC=CC=N5)CO</smiles> is LSM-11632. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an isocitrate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d18:0/2-OH-26:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0) .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)C</smiles> is Kaempferol 3-(6-acetylgalactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H](C(=O)N[C@@H]1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F</smiles> is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-difluorophenyl)acetyl]-L-alanine with the amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. An inhibitor of memapsin 2 (gamma-secretase). It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a 1,4-benzodiazepinone, a L-alanine derivative and a difluorobenzene.
The molecule <smiles>Oc1ccc2c(oc3c([As]4SCCS4)c(O)ccc3c2=O)c1[As]1SCCS1</smiles> is HOxAsH-bis(1,2-ethanedithiol). It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>CN(C)C([S-])=S</smiles> is A member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3. It is also related to or classified as dithiocarbamate anions .
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[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OCCN)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)O)O)O</smiles> is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the N-acetylglucosamine residue five residues from the reducing end acetylated on O-6.
The molecule <smiles>CC1=CC(=C(C=C1)C)C(C)NC(=O)C2=CC=C(O2)Br</smiles> is 5-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-2-furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-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>[H]C(=Cc1oc2cc(ccc2[n+]1CCCCCC(O)=O)S([O-])(=O)=O)C([H])=C1Oc2cc(ccc2N1CCCCCC(O)=O)S(O)(=O)=O</smiles> is Cy2 dye. It has the role of fluorochrome. It is also related to or classified as cyanine dye.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]</smiles> is an N-acyl-L-aspartate(2-) obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)-L-aspartic acid. It has a role as a plant metabolite. It is a conjugate base of a N-(indole-3-acetyl)-L-aspartic acid.
The molecule <smiles>O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)[C@@H](O)[C@H]2O)[C@@H](O)C(O[C@@H]6OC[C@@H](O)[C@H](O)C6O)[C@@H](O)C1C</smiles> is Kaempferol 3-xylosyl-(1->3)-rhamnosyl-(1->6)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)C(=O)c1ccc(O)cc1</smiles> is 4-hydroxyphenylglyoxylic acid. Its functional parent is glyoxylic acid. It is a conjugate acid of 4-hydroxyphenylglyoxylate. It is also related to or classified as phenols .
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC</smiles> is an isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3. It has a role as a mouse metabolite. It is an isoquinoline alkaloid and a member of isoquinolines. It derives from a coclaurine. It is a conjugate base of a (S)-3'-hydroxy-N-methylcoclaurinium(1+).
The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@@H]1C)[C@@H](C)CC)[C@H](C)CC</smiles> is Lagunamide A. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-). It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0) .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)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)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of beta-D-mannose, beta-D-2-acetamido-2-deoxyglucose and alpha-D-2-acetamido-2-deoxyglucose residues joined by sequential (1->4)-linkages. It is an amino sugar and a trisaccharide derivative.
The molecule <smiles>[O-]C(=O)CS</smiles> is thioglycolate(1-). Its functional parent is glycolate. It is a conjugate acid of thioglycolate(2-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5S,6S,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]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3</smiles> is berbaman. It is also related to or classified as benzylisoquinoline alkaloid, benzyltetrahydroisoquinoline, isoquinoline alkaloid fundamental parent, alkaloid fundamental parent.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is henicosanoic acid substituted by a methyl group at position 20. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a henicosanoic acid.
The molecule <smiles>[O-][W](=O)(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt having tungstate as the counterion. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones. It has a role as a reagent. It contains a tungstate.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)OP(=O)(O)O)O</smiles> is a pterin phosphate that is 7,8-dihydroneopterin carrying a single monophosphate substituent at position 2'. It is a dihydropterin, a member of neopterins and a pterin phosphate. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 2'-phosphate(2-).
The molecule <smiles>O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3OC(CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO</smiles> is Dihydrowogonin 7-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]4(COC(=O)[C@]3(C1)C(=O)C2=C)[C@@H]1CC[C@@]2(C)CO[C@H](O1)[C@@]42[H]</smiles> is Sculponeatin C. It has the role of metabolite. It is also related to or classified as furofuran.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d18:0/26:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0) .
The molecule <smiles>CCCCCCCCCCCCCCCCC[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-hydroxyicosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyicoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxyicosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxyicosanoyl-CoA.
The molecule <smiles>NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> is the N(2)-succinoyl derivative of L-citrulline. Its functional parent is L-citrulline. It is a conjugate acid of N(2)-(3-carboxylatopropionyl)-L-citrullinate. It is also related to or classified as N2-acyl-L-ornithine.
The molecule <smiles>COc1cc2c3C[C@@H]4CCCN4Cc3c3ccc(OC)c(OC)c3c2cc1OC</smiles> is (-)-Tylocrebrine. It is also related to or classified as organonitrogen heterocyclic compound, organic heteropentacyclic compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>C[C@H](CCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (11R)-11-hydroxylauric acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from an (11R)-11-hydroxylauric acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CC[C@@H](C4)O)C</smiles> is a hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has a role as a mouse metabolite. It is a hydroxypregnenolone, a 21-hydroxy steroid and a primary alpha-hydroxy ketone.
The molecule <smiles>O1[C@](C[C@@H](O)[C@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC3=O)C=C2O)[H]</smiles> is Rhamnellaflavoside C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@@H]2C</smiles> is Ludongnin I. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(d18:0/24:0)(1-). It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0) .
The molecule <smiles>C1=C(NC=N1)C[C@H](C(=O)O)N</smiles> is an optically active form of histidine having D-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a D-alpha-amino acid and a histidine. It is a conjugate base of a D-histidinium(1+). It is a conjugate acid of a D-histidinate(1-). It is an enantiomer of a L-histidine. It is a tautomer of a D-histidine zwitterion.
The molecule <smiles>CC(C)(C)NC(=O)C(C1=CC=C(C=C1)Cl)N(CC2=CC=CO2)C(=O)CCl</smiles> is N-tert-butyl-2-[(2-chloro-1-oxoethyl)-(2-furanylmethyl)amino]-2-(4-chlorophenyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCC[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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytetradecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoyl-CoA(4-).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO</smiles> is a monosaccharide derivative that is trans-sinapyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a primary alcohol and a dimethoxybenzene. It derives from a trans-sinapyl alcohol.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@H]2C</smiles> is Ludongnin H. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)C4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Quercetin 3-galactoside-7-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is N-(2,3-dihydroxyhexacosanoyl)-(4R)-hydroxysphinganine. It is a conjugate acid of Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-). It is also related to or classified as inositol phosphoceramide .
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a bile acid anion that is the conjugate base of lithocholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a lithocholic acid.
The molecule <smiles>C1=CC(=CC(=C1)[N+]#N)C(=O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 3-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is the conjugate base of cerotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a fatty acid anion 26:0 and an omega-methyl fatty acid anion. It is a conjugate base of a hexacosanoic acid.
The molecule <smiles>C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C1CC2=C(C=CC(=C2)O)OC1</smiles> is a chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group. It is a chromanol and a member of phenols. It derives from a hydride of a chromane.
The molecule <smiles>O[C@@]12[C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O)CC4)[H])C)([C@H](O)C(=O)[C@@]1([C@H](CC2)C=5C=CC(OC5)=O)C)[H])[H]</smiles> is Arenobufagin. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@H]2C</smiles> is Ludongnin G. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is (4R)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine. It is a conjugate acid of Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-). It is also related to or classified as inositol phosphoceramide .