mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)O)O</smiles> is A 2-hydroxy fatty acid that is erucic acid which is substituted by a hydroxy group at position 2. It has the role of plant metabolite. Its functional parent is erucic acid. It is a conjugate acid of 2-hydroxyerucate. It is also related to or classified as 2-hydroxy fatty acid .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,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]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)C=O</smiles> is a 26-oxo steroid resulting from the oxidation of the terminal methyl group of 4beta,26-dihydroxycholesterol to the corresponding aldehyde. It has a role as a human xenobiotic metabolite. It is a 26-oxo steroid, a 3beta-sterol, a 4-hydroxy steroid, a cholestanoid, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the octasodium salt of sugammadex. Used for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It contains a sugammadex(8-).
The molecule <smiles>[H+].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> is L-altrarate(1-). It has the role of bacterial metabolite. It is a conjugate acid of L-altrarate(2-). It is also related to or classified as altrarate(1-).
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(CCCCCC/C=C\CCCCCC)O)(=O)O</smiles> is A 2-hydroxy fatty acid that is (9Z)-hexadecenoic acid which is substituted by a hydroxy group at position 2. Its functional parent is palmitoleic acid. It is a conjugate acid of 2-hydroxypalmitoleate. It is also related to or classified as 2-hydroxy fatty acid .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid.
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)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is the eleven-membered core polysaccharide derivitive from Yokenella regensburgei strain PCM 2476. It is also related to or classified as polysaccharide derivative.
The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1)OC</smiles> is 3-O-methylwailupemycin G. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>CC1=NC=C(C(=C1[O-])C(=O)O)C(=O)[O-]</smiles> is a pyridinedicarboxylate. It derives from a cinchomeronate(2-). It is a conjugate base of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid. It is a tautomer of a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.
The molecule <smiles>C1=NC(=C(N1)C[C@@H](C(=O)O)N)I</smiles> is an iodoamino acid that is L-histidine derivative in which the imidazole ring is substituted by iodine at position 5. It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
The molecule <smiles>O=C(N(O)CCC=1NC=NC1)C2N=C(C3=C(O)C(O)=CC=C3)OC2C</smiles> is Acinetobactin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>NC(NC(NC(O)=O)=O)=O</smiles> is A member of the class of condensed ureas that is urea in which one of the amino groups has had one of the attached hydrogens replaced by a carbamoyl group and the second amino group has had one of its hydrogens replaced by a carboxy group. Its functional parent is carbamic acid. Its functional parent is urea-1-carboxylic acid. It is a conjugate acid of 1-carboxybiuret(1-). It is also related to or classified as condensed ureas.
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)CNC</smiles> is (3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1</smiles> is A lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose. It has the role of epitope. Its functional parent is phenolic phthiocerol. It is also related to or classified as lipooligosaccharide.
The molecule <smiles>C[C@@H]1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F</smiles> is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has R configuration. It has a role as an antibacterial drug, an antiinfective agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an enantiomer of a (S)-temafloxacin.
The molecule <smiles>CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5.Cl</smiles> is a hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride. It has a role as a Smad3 inhibitor. It contains a SIS3 free base(1+).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H](CO)NC(=O)C1=C(C(=CC=C1)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C2=C(C(=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)=O)NC(=O)C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O</smiles> is this name is a guess. It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]C(=O)\C=C/CC(=O)C([O-])=O</smiles> is an oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid. Its functional parent is hex-2-enedioate. It is also related to or classified as oxo dicarboxylate.
The molecule <smiles>CCCCCCCCCCCCCCC(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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-methylhexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoyl-CoA(4-).
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#24. It derives from an oscr#24. It is a conjugate acid of an oscr#24-CoA(4-).
The molecule <smiles>O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is the D-enantiomer of altraric acid. It is a conjugate acid of D-altrarate(1-). It is also related to or classified as altraric acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> is N-[(4R,7S,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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](CO)NC(=O)C1=C(C(=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C3=C(C(=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)=O)NC(=O)C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O</smiles> is this name is a guess. Please correct as necessary. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O</smiles> is a lignan that consists of 1,2,3,4-tetrahydronaphthalene substituted by a hydroxy group at position 7, hydroxymethyl groups at positions 2 and 3, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a pentol, a polyphenol and a primary alcohol.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is the eleven-membered core polysaccharide derivative from Yokenella regensburgei strain PCM 2477. It is also related to or classified as polysaccharide derivative.
The molecule <smiles>CC(=CCC1CC2(C3=C(CC(O3)C(C)(C)O)C(=O)C(C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C</smiles> is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol, an aromatic ketone and a beta-triketone.
The molecule <smiles>C([C@@H](C(=O)O)N)SS(=O)(=O)O</smiles> is an S-substituted L-cysteine where the S-substituent is specified as a sulfo group. It has a role as a plant metabolite and a human metabolite. It is an organic thiosulfate and a S-substituted L-cysteine. It is a conjugate acid of a S-sulfo-L-cysteinate(1-).
The molecule <smiles>OCCCC([O-])=O</smiles> is A 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid. It has the role of intravenous anaesthetic. It has the role of anaesthesia adjuvant. Its functional parent is butyrate. It is also related to or classified as 4-hydroxy monocarboxylic acid anion . It is also related to or classified as short-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>C1(=C(C=C2C(=C1)C[C@@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A piperidinium ion resulting from the protonation of the amino group of (S)-donepezil. It is a conjugate acid of (S)-donepezil. It is also related to or classified as piperidinium ion.
The molecule <smiles>N[C@@H](CSS(O)(=O)=O)C(O)=O</smiles> is an S-substituted L-cysteine where the S-substituent is specified as a sulfo group. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of S-sulfo-L-cysteinate(1-).  It is also related to or classified as S-substituted L-cysteine . It is also related to or classified as organic thiosulfate.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1[NH+]=C(N)N)O)O)OP(=O)([O-])[O-])O)O</smiles> is the conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3. It is a conjugate base of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate.
The molecule <smiles>CCC1=NC=CC(=C1)C(=S)N</smiles> is a thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide. It has a role as an antitubercular agent, an antilipemic drug, a fatty acid synthesis inhibitor, a leprostatic drug and a prodrug. It is a member of pyridines and a thiocarboxamide.
The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@]1([H])C2(C)C</smiles> is A triterpene produced by Macrophomina phaseolina macrophomene synthase. It has the role of fungal metabolite. It is also related to or classified as triterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>CC(C)(C)OC(=O)OC(=O)OC(C)(C)C</smiles> is tert-butoxycarbonyl anhydride. Its functional parent is dicarbonic acid. It is also related to or classified as acyclic carboxylic anhydride.
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)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-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>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino hexasaccharide that is the carbohydrate portion of ganglioside GalNAc-GD1a. It is also related to or classified as amino heptasaccharide.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O</smiles> is a member of the class of anthracenones that is anthracen-9(10H)-one which carries a methyl group at position 6 and hydroxy groups at positions 1, 3 and 8, respectively. It is an intermediate precursor in the synthesis of hypericin. It has a role as a fungal metabolite. It is an anthracenone and a member of phenols.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 1-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consistingof alpha-L-fucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is alpha-L-fucose. It is also related to or classified as amino disaccharide, glycosylglucose derivative.
The molecule <smiles>O(CCCCCC(C)C)C(=O)CCCCCCCCCCC</smiles> is A dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 6-methylheptan-1-ol. Its functional parent is 6-methylheptan-1-ol. It is also related to or classified as dodecanoate ester .
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(5R,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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=CC(=O)C=CC1=O)C</smiles> is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogen at position 2 has been replaced by a prenyl group. It derives from a 1,4-benzoquinone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>[O-]C(=O)C1CCC(=O)CC1</smiles> is 4-oxocyclohexanecarboxylate. Its functional parent is cyclohexanecarboxylate. It is also related to or classified as 4-oxo monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-9-[(dimethylamino)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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C1CC(=O)CN1</smiles> is the 4-isomer of oxoproline. It has the role of metabolite. It is a conjugate acid of 4-oxoprolinate. It is also related to or classified as oxoproline .
The molecule <smiles>N1=C(N2C(N)=NC=3C=CC=CC32)N=C(C=4C1=C(C=CC4)OC)NCC=5C=CC=CC5</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP). It has the role of antineoplastic agent. It is also related to or classified as benzimidazoles, aromatic amine, aromatic ether, quinazolines, primary amino compound, secondary amino compound.
The molecule <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is d-Quinovosamine acetylated on the amino nitrogen. Its functional parent is D-quinovosamine. It is also related to or classified as glucosamines.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding beta-D-glucopyranoside and alpha-D-glucopyranoside, respectively. It is a beta-D-glucoside, an alpha-D-glucoside and a glucotriose.
The molecule <smiles>CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is a triglyceride and a dodecanoate ester.
The molecule <smiles>OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O</smiles> is N-(4-nitrophenyl)-3-oxovalidamine. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as triol, C-nitro compound, cyclic ketone, substituted aniline, secondary amino compound.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=C(O)C=C(OC/C=C\C)C=C2)=O)CC(C)C)C)CC3=CC=C(OCC=C=C)C=C3)CC(C)C)C</smiles> is (Z)-pseudoxylallemycin F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(\C=C\C=C(\C=C\CC(C)(C)O)/C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCCC(C)(C)O)\C)\C)\C)/C)/C</smiles> is A carotenol obtained by formal hydration of a double bond at position 1' of demethylspheroidene. Its functional parent is demethylspheroidene.  It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as carotenol.
The molecule <smiles>N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is L-aspartate(2-). It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)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)CO)O)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside. It is a trisaccharide and a beta-D-glucoside. It derives from a beta-D-galactose.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO</smiles> is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration. It is a conjugate base of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.