mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CCCCCCCCC(CCC(=O)O)O</smiles> is a hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4. It is a 4-hydroxy monocarboxylic acid, a medium-chain fatty acid, a hydroxy fatty acid and a straight-chain fatty acid. It derives from a dodecanoic acid.
The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is docosanoic acid. It is also related to or classified as dihydroceramide .
The molecule <smiles>O=C1C=CC(=O)c2ccccc12</smiles> is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>O=C([O-])C[NH+](CC(=O)[O-])CCNCC(=O)[O-]</smiles> is A tricarboxylic acid anion obtained by removal of two protons from ethylenediaminetriacetic acid. It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has the role of sialyltransferase inhibitor. Its functional parent is soyasapogenol B. It is a conjugate acid of soyasaponin I(1-). It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, carbohydrate acid derivative, trisaccharide derivative.
The molecule <smiles>[C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)[O-])O)O)O.[Na+]</smiles> is a copolymer macromolecule composed of homopolymeric blocks of 1->4-linked homopolymeric blocks of 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues, covalently linked together in different sequences or blocks. The sodium salt of alginic acid. It has a role as a hematologic agent. It is an organic sodium salt and a copolymer macromolecule. It contains an alginate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)N</smiles> is a sphingoid obtained by formal oxidation of the 3-hydroxy group of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate base of a C20 3-dehydrosphinganine(1+).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
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 C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A14. It is a conjugate acid of a gibberellin A14 aldehyde(1-).
The molecule <smiles>C(CCCCCCCC)CCC(OC[C@H](COP([O-])(=O)[O-])O)=O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-lauroyl-sn-glycerol 3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as anionic phospholipid.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)(O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 6-phospho-D-gluconic acid. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCCNC(=N)N)[C@H]3O</smiles> is an L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as L-arginine ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as oleoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
The molecule <smiles>[2H]</smiles> is the stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second). It is also related to or classified as hydrogen atom .
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O</smiles> is glycochenodeoxycholic acid 7-sulfate. Its functional parent is cholic acid. It is a conjugate acid of glycochenodeoxycholic acid sulfate anion. It is a conjugate acid of glycochenodeoxycholate 7-sulfate(2-). It is also related to or classified as sulfooxy steroid.
The molecule <smiles>O(C[C@H](COP(=O)([O-])[O-])O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidic acid in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoylphosphatidate(2-).
The molecule <smiles>[O-]P(=O)(OC[C@@H](COC(=O)CCCCCCCCCCCCC)O)[O-]</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-myristoyl-sn-glycerol 3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as anionic phospholipid.
The molecule <smiles>CCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester of undecanoic acid. It has a role as a metabolite. It derives from an undecanoic acid.
The molecule <smiles>CCN(CCO)CCCl</smiles> is a tertiary amino compound that is ethanolamine in which the two amino hydrogens have been replaced by ethyl and 2-chloroethyl groups. It is a tertiary amino compound, a primary alcohol and an organochlorine compound. It derives from an ethanolamine.
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)C4=CC(CC=C4)O)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA.
The molecule <smiles>OCl</smiles> is a chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. It has a role as a human metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an EC 2.5.1.18 (glutathione transferase) inhibitor. It is a member of reactive oxygen species and a chlorine oxoacid. It is a conjugate acid of a hypochlorite.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O</smiles> is A carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp. The major species at pH 7.3. It is also related to or classified as beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-) .
The molecule <smiles>C1C[C@H](N2[C@@H]1CC2=O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (3S,5S)-carbapenam-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S,5S)-carbapenam-3-carboxylic acid.
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is docosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as ceramide .
The molecule <smiles>CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C[C@@H](C(=C)C=C)O</smiles> is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.
The molecule <smiles>CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins C that is prosta-5,11,13-trien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin C2(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)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-) .
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]3([C@H]1CC[C@]3(CC2(C)C)C)O</smiles> is a sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group. It is a sesquiterpenoid, a tertiary alcohol and an organic tricyclic compound.
The molecule <smiles>[H]C(=O)C(\CC)=C/CCC</smiles> is A 2-ethyl-2-hexenal in which the double bond adopts a cis-configuration. It is also related to or classified as 2-ethyl-2-hexenal .
The molecule <smiles>OC(=O)[C@@H]1CCCN1</smiles> is pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. It has the role of compatible osmolytes. It has the role of micronutrient. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of algal metabolite. It is a conjugate acid of L-prolinate.  It is also related to or classified as proline . It is also related to or classified as L-alpha-amino acid . It is also related to or classified as glutamine family amino acid, proteinogenic amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](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-phosphinato group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of 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-) .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)O)O</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin E2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an alicyclic ketone, a secondary allylic alcohol, a prostaglandins E and a tetrol. It derives from a prostaglandin E2.
The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1</smiles> is a monoterpenoid indole alkaloid with formula C22H24N2O3, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite and a sodium channel blocker. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.
The molecule <smiles>C([C@@H](C=O)O)S(=O)(=O)O</smiles> is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a D-3-sulfolactaldehyde(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as mannosylinositol phosphorylceramide(1-) .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C(=O)C=C34</smiles> is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a member of orthoquinones. It derives from a 2-hydroxyestrone.
The molecule <smiles>OC(=O)c1ccc(cc1)C([O-])=O</smiles> is terephthalate(1-). It is a conjugate acid of terephthalate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C)C5OC(C(O)C(O)C5O)CO</smiles> is Quercetin 3-glucosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. Major species at pH 7.3. It is also related to or classified as mannosylinositol phosphorylceramide(1-) .
The molecule <smiles>C(CC(=O)NP(=O)(O)O)[C@@H](C(=O)O)N</smiles> is an L-glutamine derivative in which one of the side-chain amide hydrogens of L-glutamine has been replaced by a phospho group. It is a L-glutamine derivative and an organic phosphoramidate.
The molecule <smiles>CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)NO</smiles> is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxyamino group. The active metabolite of the dietary carcinogen MeIQx. It has a role as a human xenobiotic metabolite, a human urinary metabolite, a mutagen, a carcinogenic agent, a genotoxin and a rat metabolite. It is an imidazoquinoxaline and a hydroxylamine. It derives from a MeIQx.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0)(1-) .
The molecule <smiles>C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of maleic acid. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of PCP and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It contains a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).
The molecule <smiles>CN1C=NC=C1[C@](COC=2C=CC(=CC2C3=CC=C(C=C3)OC(F)(F)F)C#N)(C4=CC=C(C=C4)C#N)O</smiles> is ABT-100. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H]OP([O-])[O-]</smiles> is A divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid. It is a conjugate acid of phosphite(3-). It is also related to or classified as phosphite ion, divalent inorganic anion.
The molecule <smiles>C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is (24S)-methyl-9beta,19-cyclolanost-25-ene which carries a hydroxy group at position 3beta. It is isolated from several plant species inclduing Turraeanthus and Tillandsia. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O)O</smiles> is an amino disaccharide in which D-GlcNAc is linked beta(1->3) to L-fucose which has alpha-configuration at its anomeric centre. It is also related to or classified as amino disaccharide.
The molecule <smiles>CC(=C/C=C/C1(CCN=C(N1)N)C)C</smiles> is an alkaloid that is 1,4,5,6-tetrahydropyrimidine substituted by an amino group at position 2 and by a methyl group and a 4-methylpenta-1,3-dien-1-yl group at position 6. Isolated from the leaves of Pterogyne nitens, it exhibits cytotoxicity against a panel of human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and a member of 1,4,5,6-tetrahydropyrimidines.
The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)OC5CC4)CC3)C)C)C=C6CC7=C(C6=C2)CC(C)(C)OC7(C)C</smiles> is Shearinine P. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](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)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-) .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dADP. It is a conjugate base of an 8-oxo-dADP.
The molecule <smiles>CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N</smiles> is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one substituted by a 2-oxopropanoyl group at position 6. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a tetrahydropterin and a member of biopterins.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as mannosylinositol phosphorylceramide(1-) .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)NC(=O)C)O</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and arachidonoyl respectively. It derives from a N-acetylsphingosine and an arachidonic acid.
The molecule <smiles>[H]C(=O)C(CC)=C([H])CCC</smiles> is A monounsaturated fatty aldehyde that is hex-2-enal substituted by an ethyl group at position 2. It has the role of flavouring agent. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as enal . It is also related to or classified as monounsaturated fatty aldehyde.
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 A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>CC1(C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@@H](C(=O)[O-])N)/C(=O)O)C.[Na+]</smiles> is the monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has a role as a protease inhibitor and an EC 3.4.13.19 (membrane dipeptidase) inhibitor. It contains a cilastatin(1-).