mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O</smiles> is the organophosphate oxoanion obtained by deprotonation of the diphosphate hydroxy groups of the reduced form of flavin adenine dinucleotide (FADH2). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a FADH2.
The molecule <smiles>[H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O</smiles> is A taxane diterpenoid that is taxusin substituted by hydroxy groups at positions 2alpha and 7beta. Its functional parent is taxusin.  It is also related to or classified as acetate ester . It is also related to or classified as carbotricyclic compound, taxane diterpenoid.
The molecule <smiles>CCC/C=C\\1/C2=C(CCCC2)C(=O)O1</smiles> is a member of the class of 2-benzofurans that is 4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one carrying an additional butylidene substituent at position 3. It is a member of 2-benzofurans, a gamma-lactone and an olefinic compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-).
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a trilinoleoyl 2-monolysocardiolipin(2-).
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)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</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 (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[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]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc oligosaccharide via a beta-linkage. It has the role of epitope. Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide. Its functional parent is alpha-L-Fucp-(1->6)-[beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-beta-D-GlcNAc. It is also related to or classified as artificial glycosphingolipid.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6S,7S,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC</smiles> is a phosphatidylcholine 24:0 where the acyl groups at position 1 and 2 are palmitoyl and capryloyl respectively. It is a phosphatidylcholine 24:0 and an octanoate ester. It derives from a hexadecanoic acid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-42081. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=O)N(C1=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[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[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a trisaccharide derivative in which a trisaccharide consisting of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with the glucosyl residue at the reducing end being linked glycosidically to the terminal amide nitrogen of 19-maleimido-17-oxo-4,7,10,13-tetraoxa-16-azanonadecan-1-amide. It is a trisaccharide derivative and a member of maleimides.
The molecule <smiles>O1C(=CC[C@H]([C@H]1O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@@H]([C@H]3O)NC)[C@H](N)C[C@@H]2N)N)CNC</smiles> is G-52. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a methyl group at position 3', hydroxy groups at positions 2' and 4' and a methoxy group at position 6'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCCCC</smiles> is A carboxamide consisting of a 1-hydroxyoctadecan-2-yl moiety linked via nitrogen to tetracosanamide. A ceramide mimetic, it is composed of a saturated C18-phytosphingosine and lignoceric acid (C24:0). It has the role of ceramide mimetic. It has the role of epitope. It is also related to or classified as carboxamide .
The molecule <smiles>C[C@@H]1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](CC(=C)C1O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)[O-])Cl)Cl)[O-]</smiles> is dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3. It is a conjugate base of a tetrachlorohydroquinone.
The molecule <smiles>C[C@H](O)CP(O)(O)=O</smiles> is 2-Hydroxypropylphosphonic acid with S configuration at the chiral centre. It is a conjugate acid of (S)-2-hydroxypropylphosphonate. It is also related to or classified as 2-hydroxypropylphosphonic acid .
The molecule <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A D-ribofuranose 5-phosphate with an beta-configuration at anomeric position. It is also related to or classified as D-ribofuranose 5-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a Mycoplasma genitalium metabolite and a human blood serum metabolite. It is a N-acylsphingosine, a Cer(d34:1) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
The molecule <smiles>C1O[C@@H]1c1ccccc1</smiles> is the (R)-enantiomer of styrene oxide. It is also related to or classified as styrene oxide .
The molecule <smiles>Cc1ncc(C[n+]2cccc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1</smiles> is A pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine. It has the role of antimicrobial agent. Its functional parent is pyrithiamine. It is also related to or classified as pyridinium ion.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N</smiles> is a monobactam obtained by formal condensation of the carboxy group of (2R)-amino(4-hydroxyphenyl)acetic acid with the amino group of (2R)-[(3S)-3-amino-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid It has a role as a bacterial metabolite. It is a monobactam, a polyphenol, an oxo monocarboxylic acid and a secondary amino compound. It is a tautomer of a nocardicin G zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[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]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc oligosaccharide via a beta-linkage. It has the role of epitope. Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc. Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide. It is also related to or classified as artificial glycosphingolipid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C182L (CHEBI:190504) bound to a beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc oligosaccharide via a beta-linkage. It has the role of epitope. Its functional parent is N-(1-hydroxyoctadecan-2-yl)tetracosanamide. It is also related to or classified as artificial glycosphingolipid.
The molecule <smiles>C[C@@H]([NH2+]CC1=C2C(=CC(=C1)Br)NC(=O)C(=O)N2)P(=O)(O)O</smiles> is an organic cation that is the conjugate acid of CGP 78608, arising from protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a CGP 78608 hydrochloride.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> is (6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-42087. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@@]2(CCl)O)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C3=CC(=O)OC3</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata and has been shown to exhibit neuroprotective activity. It has a role as a plant metabolite and a neuroprotective agent. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.
The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=NC=C3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is [(8S,9R,10S)-9-[4-(1-cyclopentenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O</smiles> is an aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues. It has a role as a plant activator and a Saccharomyces cerevisiae metabolite. It is an aminoglycan and an exopolysaccharide. It is a conjugate base of a cationic chitosan.
The molecule <smiles>C1CC[NH2+]C(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F</smiles> is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)[O-]</smiles> is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of daidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate base of a daidzein.
The molecule <smiles>[Cs+].[H]C([O-])=O</smiles> is the organic caesium salt of formic acid. It is also related to or classified as organic caesium salt.
The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=C5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C(C)C)C)C</smiles> is a triterpenoid that consists of hop-17(21)-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-17(21)-ene.
The molecule <smiles>CCC(=O)NC[C@@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-42103. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is A major geometrical isomer of roxithromycin. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as roxithromycin .
The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist, an opioid analgesic and a tranquilizing drug. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6S,7R,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12CC[C@H](OS([O-])(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is A steroid sulfate oxoanion that is the conjugate base of testosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>C(CC(=O)[O-])C[NH3+]</smiles> is zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a gamma-aminobutyric acid.
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C</smiles> is Chevalone E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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)OC)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O</smiles> is a citrate(2-) that is the dianion obtained by the deprotonation of the terminal carboxy groups of citric acid. It is a conjugate base of a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 2-(carboxymethyl)-2-hydroxysuccinate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA.
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)O[C@@H]([C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an adenosine that is the the delta-(5'-adenosyl) derivative of ornithine. It has the role of antimicrobial agent. It has the role of antifungal agent. Its functional parent is L-ornithine. It is also related to or classified as adenosines, non-proteinogenic alpha-amino acid.
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)NC(=O)C)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 comprising N-acetyl-beta-D-glucosamine at the reducing end with a 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.
The molecule <smiles>CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O</smiles> is a member of the class of benzochromenones that is 4H-benzo[g]chromen-4-one carrying a methyl group at position 2 and a hydroxy group at positions 5, 6 and 8, respectively. It has a role as a plant metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a heptaketide. It is a conjugate acid of a norrubrofusarin(1-).
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\\CCCC(=O)[O-])O</smiles> is a thromboxane anion that is the conjugate base of thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thromboxane B2.
The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@H]([C@@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2R,3S)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCN(C[C@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-alpha-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
The molecule <smiles>CSC[C@@H](C(=O)O)N</smiles> is a cysteine derivative that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has a role as a human urinary metabolite and a plant metabolite. It is a tautomer of a S-methylcysteine zwitterion.
The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-42066. 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(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-42062. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-24 position. It is a steroid sulfate and a 3beta-hydroxy steroid. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 24-sulfate(1-).
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@@H](CC3(C)C)O)C)O</smiles> is a meroterpenoid that is ferruginol substituted by a beta-hydroxy group at position 6. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a meroterpenoid, a carbotricyclic compound and a member of phenols. It derives from a ferruginol.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](C[NH3+])O)O)O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 8-amino-3,8-dideoxy-alpha-D-manno-octulosonic acid; major species at pH 7.3. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.