mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[Cr](=O)(=O)O[Cr](=O)(=O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in dichromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a dichromic acid. It is a conjugate acid of a dichromate(2-).
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CO)O)O</smiles> is a polynucleotide comprised of uridine units connected via 3'->5' phosphodiester linkages. It contains an UMP 3'-end residue, an UMP 5'-end residue and a uridine 5'-monophosphate residue.
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 mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It is also related to or classified as mannosylinositol phosphorylceramide(1-) .
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](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide(2-) . It is also related to or classified as Ins-1-P-6-Man-1-6-Ins-1-P-Cer(d18:0/26:0) .
The molecule <smiles>C[C@H]1CC2=C([C@@H]1NC3=NC(=NC(=N3)N)[C@H](C)F)C=C(C=C2)C</smiles> is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has S configuration. A cellulose biosynthesis inhibitor, it is the minor component of the herbicide indaziflam. It has a role as a herbicide and a cellulose synthesis inhibitor.
The molecule <smiles>COC1=CC(=C2C(=C1)OC[C@@H](C2=O)C3=C(C=C(C=C3)O)OC)O</smiles> is a hydroxyisoflavanone that is (3S)-isoflavanone substituted by hydroxy groups at positions 5 and 4' and methoxy groups at positions 7 and 2' respectively. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a (3S)-isoflavanone.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphate.
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 mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It is also related to or classified as mannosylinositol-1-phosphodihydroceramide(1-) .
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](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A seven-membered branched galactosamine oligosaccharide that consists of a branched tetrasaccharide unit alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc, attached by a glycosidic linkage to position 6 of the GalNAc residue of the trisaccharide alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide.
The molecule <smiles>CC1C(C/C=C/C=C/C=C/C(CC(=O)NC2=C(C(=CC3=C2SCC(=O)N3)CC/C=C(\\C1O)/C)O)OC)OC(=O)C4(CC4)NC(=O)C5=CCCCC5</smiles> is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam, substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 17, which is obtained from Streptomyces sp. TC-1190. It exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of phenols, a secondary alcohol, an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a cyclopropanecarboxylate ester.
The molecule <smiles>CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is octanoyl-CoA. Its functional parent is 3-oxooctanoic acid. It is a conjugate acid of 3-oxooctanoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>CC1=C(C=C(C=C1)OC(=O)NC)C</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 3,4-xylenol.
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 mannosylinositol phosphorylceramide(1-) 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 is also related to or classified as mannosylinositol-1-phosphodihydroceramide(1-) .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CNC(C)=O</smiles> is an amino trisaccharide consisting of a 9-deoxy-9-acetamido-N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC1=C[C@H]([C@@H](OC1=O)[C@@H](C)[C@H]2C[C@H]([C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C)OC(=O)C)O</smiles> is a tetracyclic triterpenoid that is A,B-dihomo-19-nor-4-oxalanosta-1,8,19,24-tetraen-26,22-olide substituted by an acetoxy group at position 15, a hydroxy group at position 23 and an oxo group at position 3 (the 22S, 23R stereoisomer). It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a delta-lactone, an acetate ester, an epsilon-lactone, a tetracyclic triterpenoid and a secondary alcohol. It derives from a hydride of a lanostane.
The molecule <smiles>C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)[O-])O</smiles> is a carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A14 aldehyde. It is a conjugate base of a gibberellin A14 aldehyde.
The molecule <smiles>[Na+].[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is the sodium salt of cefuzonam. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1CN(CCN1C=O)C(=O)C(Cl)Cl</smiles> is a member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a formyl group, while the other is substituted with a dichloroacetyl group. An antispermatogenic agent. It has a role as an antispermatogenic agent. It is a member of piperazines, a member of formamides, a tertiary carboxamide and an organochlorine compound.
The molecule <smiles>C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N</smiles> is the O-succinyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a hemisuccinate and an o-succinylhomoserine. It is a conjugate acid of an O-succinyl-L-homoserinate(1-).
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 an inositol phosphophytoceramide(1-) 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 is also related to or classified as inositol phosphophytoceramide(1-) .
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CNC(C)=O</smiles> is an N-acetylneuraminic acid that is N-acetyl-alpha-neuraminic acid in which the 9-hydroxy group has been replaced by an acetamido group. It has the role of epitope. Its functional parent is N-acetylneuraminic acid. It is also related to or classified as N-acetylneuraminic acids.
The molecule <smiles>C/C=C\\1/C2=NC=C(S2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CSC(=O)C8=C(C9=CC=CC=C9N8)C)CCC(=O)O</smiles> is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide and an azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O</smiles> is a branched hexasaccharide comprising six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5) (with alpha-configuration at the reducing end), with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. Branched hexasaccharide from the cell wall of Mycobacterium tuberculosis. It has a role as an epitope.
The molecule <smiles>N12[C@@H](CC34C5(C1=NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH+](C7)C)C(C)C)CN([C@H](C2)C(C)C)C(C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as tertiary ammonium ion . It is also related to or classified as piperazines.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16[C@H](C[C@@H](CN6)CO)O</smiles> is a sapogenin that is spirosolane substituted by hydroxy groups at positions 3, 23 and 27 (the 3beta,5alpha,22alpha,23S,25S stereoisomer). It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an azaspiro compound, a 3beta-hydroxy steroid, an oxaspiro compound and a sapogenin.
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 an inositol phosphophytoceramide(1-) 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. Major species at pH 7.3. It is also related to or classified as inositol phosphophytoceramide(1-) .
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylglucose derivative that consists of beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, glycosylglucose derivative.
The molecule <smiles>COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4CCCCC4</smiles> is a member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, a member of piperidines, an enamide, a member of monochlorobenzenes, a member of monofluorobenzenes, a tertiary amino compound, a secondary amino compound and a secondary carboxamide.
The molecule <smiles>C(C(CC([O-])=O)OC(C(C(=O)O)C)=O)[N+](C)(C)C</smiles> is an O-acylcarnitine having methylmalonyl as the acyl substituent. It has the role of metabolite. Its functional parent is carnitine. It is a conjugate acid of O-methylmalonylcarnitine(1-).  It is also related to or classified as carboxylic ester . It is also related to or classified as O-acylcarnitine, ammonium betaine.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C(=O)O)N</smiles> is polyoxin C in which the primary amino group has been condensed with L-tryptophan to form a peptide bond.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C</smiles> is a cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. It has a role as a photosensitizing agent, a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinate and a protoporphyrin(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[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 an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is also related to or classified as inositol phosphophytoceramide(1-) .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CC1=C(C(OC2=C1C=CC(=C2)OC)(C)C)C3=CC=C(C=C3)OC</smiles> is a methoxyisoflavan that is isoflavan carrying a double bond across positions 3 and 4, methoxy groups at positions 7 and 4' and methyl groups at positions 2, 2 and 4 respectively. It derives from a hydride of an isoflavan.
The molecule <smiles>CCCCC/C=C\\CC(=O)C/C=C/C=C/[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-12-oxoleukotriene C4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of an 11,12-dihydro-12-oxoleukotriene C4.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)OC2N1C3=C(C4=C2C=C(C=C4O)C)C(=O)C5=C(C3=O)C(=CC=C5)O[C@H]6C[C@H]([C@H]([C@@H](O6)C)O)O</smiles> is a jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted to the corresponding 2,6-dideoxy-alpha-L-ribo-hexopyranoside, isolated from Streptomyces venezuelae. It exists as a diastereoisomeric mixture consisting of both 3aS and 3aR isomers. It has a role as a bacterial metabolite, an apoptosis inducer, an Aurora kinase inhibitor, an antibacterial agent and an antineoplastic agent. It is a jadomycin, an organic heteropentacyclic compound and a glycoside. It derives from a jadomycin A.
The molecule <smiles>CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O[C@H]5[C@@H](OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=C(C=C8)O)O)C(C)(C)O)O)C</smiles> is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.
The molecule <smiles>CCOC(=O)/C=C/C(=O)OCC</smiles> is a dieter obtained by the formal condensation of fumaric acid with ethanol. It has a role as a metabolite. It derives from a fumaric acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 32:0(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol.
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](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is an inositol phosphophytoceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is also related to or classified as inositol phosphophytoceramide(1-) .
The molecule <smiles>O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycosylglucose derivative that consists of 6-sulfated beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, glycosylglucose derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is a D-ribose 1,5-diphosphate(4-) in which the anomeric centre has alpha-configuration. It is a conjugate base of an alpha-D-ribose 1,5-bisphosphate.
The molecule <smiles>CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which the acyl group is specified as (11E)-octadecenoyl. It has a role as a human xenobiotic metabolite. It is an O-octadecenoylcarnitine and an O-acyl-D-carnitine. It derives from a trans-vaccenic acid.
The molecule <smiles>C/C=C(\\C)/[C@@H]([C@H](C)/C=C(\\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O</smiles> is a member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase It has a role as a mitochondrial respiratory-chain inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor, an antimicrobial agent and a bacterial metabolite. It is a monohydroxypyridine, a member of methylpyridines, an aromatic ether and a secondary allylic alcohol.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O</smiles> is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-6 and C-8 of the two chromene rings. It has a role as an antineoplastic agent, an antiviral agent, a hepatoprotective agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a biaryl.
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](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is also related to or classified as inositol phosphophytoceramide(1-) .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-6-O-sulfo-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CC1=CCCC(=C)/C=C/[C@H](CC1)C(C)CC(=O)CC(C)C</smiles> is a diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 6-methyl-4-oxoheptan-2-yl group at position 1. It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and a ketone.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tripeptide composed of L-alanine, L-aspartic acid, and L-proline units joined in sequernce by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a L-proline.
The molecule <smiles>C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C</smiles> is a labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea. It has a role as an antimicrobial agent, an apoptosis inducer, a fragrance, an antifungal agent and a plant metabolite.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having (9Z,12Z,15Z)-3-hydroxyoctadecatrienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O</smiles> is a monomethoxybenzene that is the N-desmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanols, a monomethoxybenzene and a secondary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCC</smiles> is an anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphodihydroceramide(1-) .
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](OS(O)(=O)=O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4-O-sulfo-beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3</smiles> is a member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-phenylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects. It has a role as a neurotoxin, a psychotropic drug, an anaesthetic and a NMDA receptor antagonist. It is a member of piperidines and a member of benzenes. It derives from a hydride of a piperidine.