mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O</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 no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-hexacosanoylphytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/26:0)(1-).
The molecule <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is an episterol ester obtained by formal condensation of the carboxy group of  palmitoleic acid with the hydroxy group of episterol. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is episterol. Its functional parent is palmitoleic acid. It is also related to or classified as episterol ester .
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)O</smiles> is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and hexadecanoyl respectively. It derives from a hexadecanoic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-).
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@@H](OS(O)(=O)=O)C)[H])C)[H])C</smiles> is A steroid sulfate that is 5alpha-pregnane-3beta,20alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of 5alpha-pregnane-3beta,20alpha-diol disulfate anion. It is a conjugate acid of 5alpha-pregnane-3beta,20alpha-diol disulfate(2-). It is also related to or classified as steroid sulfate.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a dodecaprenyl diphosphate having two (E)- and nine (Z)-double bonds. It derives from a ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of a ditrans,polycis-dodecaprenyl diphosphate(3-).
The molecule <smiles>C(CCC([O-])=O)CCCCC/C=C/C(CC1C(C/C=C\CC)O1)O</smiles> is 14(15)-epoxy-12-hydroxy-(10E,17Z)-icosadienoate(1-). It is also related to or classified as epoxy fatty acid anion, hydroxy fatty acid anion, icosanoid anion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@@H]7[C@](COC(O7)CC(=O)O)(O[C@@H]6C1)C</smiles> is a polycyclic ether comprising a linear sequence of sequence of six trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylinositol 36:4(1-) obtained by deprotonation of the phosphate OH group of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule <smiles>C1(=CC(=C(C2=C1C(=CC(O2)=O)OC)C3=C(C4=C(C=C3[O-])OC(C=C4OC)=O)C)O)C</smiles> is A phenolate anion that is the conjugate base of desertorin A, obtained by deprotonation of 7-hydroxy group of desertorin A. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=CC4=C(N=CN=C43)N)Cl)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is 7-deaza-cAMP substituted at position 8 by a chloro group. It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphate, a ribonucleotide and an organochlorine compound. It derives from a tubercidin.
The molecule <smiles>C(CCC([O-])=O)CCCCCC1C(C(C/C=C\C/C=C\CC)O)O1</smiles> is 10(11)-epoxy-12-hydroxy-(14Z,17Z)-icosadienoate(1-). It is also related to or classified as epoxy fatty acid anion, hydroxy fatty acid anion, icosanoid anion.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O</smiles> is A 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of prodrug. It has the role of GABA modulator. It is a conjugate acid of clorazepic acid anion. It is also related to or classified as 1,4-benzodiazepinone.
The molecule <smiles>CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([O-])=O</smiles> is an L-aminoacyl-L-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-leucyl-L-leucine; major species at pH 7.3. It is also related to or classified as L-aminoacyl-L-amino acid zwitterion .
The molecule <smiles>[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O</smiles> is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.
The molecule <smiles>C1CC(=O)N2[C@H]3[C@H]1[C@H]\\4C[C@]5([C@@]3(CCN5C/C4=C/CO)C6=CC=CC=C62)O</smiles> is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and a hemiaminal.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@]7(C[C@H]([C@H]([C@H](O7)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A. It is a conjugate base of a glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-arachidonoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-arachidonoyl-L-phenylalanine.
The molecule <smiles>C(CCCC\C=C\C(CC1C(CCCCC)O1)O)CCCC([O-])=O</smiles> is 14(15)-epoxy-12-hydroxy-(10E)-icosenoate(1-). It is also related to or classified as epoxy fatty acid anion, hydroxy fatty acid anion, icosanoid anion.
The molecule <smiles>CC(C)[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4R,7R)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO</smiles> is the L-enantiomer of aldehydo-glucose. It is also related to or classified as L-glucose . It is also related to or classified as aldehydo-glucose .
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]</smiles> is A 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17beta-diol disulfate. It is also related to or classified as 5alpha-androstane-3beta,17beta-diol disulfate anion.
The molecule <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC(=CC=C3)Cl)C4=CC=CC=C4)N=N2</smiles> is (4S,7R)-4-[(3-chlorophenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O</smiles> is the S-malonyl derivative of coenzyme A. It has a role as an EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitor, a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a malonyl-CoA(5-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC/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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA(4-).
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-[(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]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O)CO)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)CO)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O)O</smiles> is a ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose.
The molecule <smiles>C(CCCCC1C(O1)C(C/C=C\CCCCC)O)CCCC([O-])=O</smiles> is 10(11)-epoxy-12-hydroxy-(14Z)-icosenoate(1-). It is also related to or classified as epoxy fatty acid anion, hydroxy fatty acid anion, icosanoid anion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10R)-12-[(2R)-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-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40558. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=C3C=C5C(=C4)C(=O)C6=C(C5=O)NCCS6(=O)=O)(OC2)O)C</smiles> is an organic heterohexacyclic compound that is isolated from New Caledonian deep water sponge and exhibits antiplasmodial properties. It has a role as a metabolite and an antiplasmodial drug. It is an organic heterohexacyclic compound, a secondary amine, a cyclic hemiketal, a sulfone and a member of p-quinones. It derives from an alisiaquinone A.
The molecule <smiles>O=C(O)C1OC(O)C(NC(=O)C)C(NC(=O)C)C1OC2OC(CO)C(O)C(O)C2NC(=O)C</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It has the role of epitope. It is also related to or classified as acetamides, amino disaccharide, monocarboxylic acid.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C</smiles> is a penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain. It is a penicillin allergen and a penicillin. It is a conjugate acid of a phenoxymethylpenicillin(1-).
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)F)[C@@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,9S,10S)-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]benzenesulfonamide. 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\\CCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as arachidonoyl. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 5-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid and an oscr#9.
The molecule <smiles>C(CCCCCC/C=C/[C@@H](CC1C(C/C=C\CC)O1)O)(=O)[O-]</smiles> is 12(13)-epoxy-(10R)-hydroxy-(8E,15Z)-octadecadienoate(1-). It is also related to or classified as octadecanoid anion, epoxy fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC=C(C=C3)O</smiles> is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 6, 7 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C</smiles> is 7alpha,24-dihydroxycholesterol. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 24-hydroxy steroid, oxysterol.
The molecule <smiles>C1COC(=O)[C@H]1N</smiles> is the L-enantiomer of homoserine lactone. It is a conjugate base of a L-homoserine lactone(1+). It is an enantiomer of a D-homoserine lactone.
The molecule <smiles>[H+].C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6</smiles> is an organic cation obtained by protonation of spirit blue base. It is a conjugate acid of a spirit blue base.
The molecule <smiles>O=C(O)C1OC(O)C(NC(=O)C)C(NC(=O)C)C1OC2OC(CO)C(O)C(O)C2NC(=O)C</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2,3-diacetamido-2,3-dideoxy-alpha-D-mannopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It has the role of epitope. It is also related to or classified as acetamides, amino disaccharide, monocarboxylic acid.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O)O</smiles> is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 2', 3, 4, 4', and 6'. It derives from a chalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone(1-).
The molecule <smiles>CC1=CC(=O)C2=CC=CC=C2C1=O</smiles> is a member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. It has a role as a nutraceutical.
The molecule <smiles>C(CCCCCC[C@H](/C=C\C/C=C\C/C=C\CC)OO)(=O)[O-]</smiles> is 8R-HPOTrE(1-). It is also related to or classified as octadecanoid anion, hydroperoxy fatty acid anion.
The molecule <smiles>C1(=CC(=C(C2=C1C(=CC(O2)=O)OC)C3=C(C4=C(C=C3O)OC(C=C4OC)=O)C)O)C</smiles> is A bicoumarin that is 7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one substituted by a 7-hydroxy-4-methoxy-5-methyl-2-oxo-2H-chromen-6-yl group at position 8. It has the role of Aspergillus metabolite. It is a conjugate acid of desertorin A(1-). It is also related to or classified as bicoumarin.
The molecule <smiles>N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl.[K+]</smiles> is A potassium salt resulting from the reaction of equimolar amounts of clofencet and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has the role of chemical hybridisation agent. It is also related to or classified as potassium salt.
The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40560. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N(C)[C@@]24[H]</smiles> is 17-O-acetylajmaline. Its functional parent is ajmaline. It is also related to or classified as acetate ester . It is also related to or classified as hemiaminal .
The molecule <smiles>[NH3+][C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> is an L-aminoacyl-L-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-phenylalanyl-L-phenylalanine; major species at pH 7.3. It is also related to or classified as L-aminoacyl-L-amino acid zwitterion .
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)[NH3+])C(=O)[O-])C</smiles> is zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminopenicillanate. It is a tautomer of a 6-aminopenicillanic acid.
The molecule <smiles>O=C1N=C2C(=NC(=C([O-])N2CC(O)C(O)C(O)CO)C)C(=O)N1</smiles> is the conjugate base of 7-hydroxy-6-methyl-8-(1-D-ribityl)lumazine arising from deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
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=C(ON=C3C)C</smiles> is 1-[[(3R,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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC(=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 phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a lauroyl-CoA.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C)O</smiles> is a pseudoguaianolide isolated from the aerial parts of Inula hupehensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, an organic heterotricyclic compound, a cyclic ketone and a secondary alcohol.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5</smiles> is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of pyrazoles, a member of naphthalenes, a member of ureas and an aromatic ether.
The molecule <smiles>C(CCCCCC/C=C/[C@@H](C/C=C\C/C=C\CC)OO)(=O)[O-]</smiles> is 10R-HPOTrE(1-). It is also related to or classified as octadecanoid anion, hydroperoxy fatty acid anion.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(4S,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=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3=CC=CC=C3F</smiles> is LSM-40513. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)[O-])(C)CC(=O)[O-])C)CC(=O)[O-])(C)CCC(=O)[O-])/C)CCC(=O)[O-])(C)C)CCC(=O)[O-])(C)CC(=O)N.[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid c monoamide. It is a conjugate base of a cob(II)yrinic acid c monoamide.
The molecule <smiles>C1CCC(=O)CC1</smiles> is a cyclic ketone that consists of cyclohexane bearing a single oxo substituent. It has a role as a human xenobiotic metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position. It derives from a glycerol.
The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@H](C([O-])=O)[C@H](CC)C)=O)CCC4)=O)CCCNC(N)=[NH2+])=O)CCCNC(N)=[NH2+])=O</smiles> is A peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-isoleucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin (1-12). It is the major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of neurotensin (1-12). It is also related to or classified as peptide cation.
The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC</smiles> is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 3' and 4' respectively. It has a role as a plant metabolite. It derives from a flavone.