mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24\C=C\CC</smiles> is 1',2'-didehydrostemofoline. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]2CCSS2)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis. It has a role as an epitope. It is a polypeptide, a N(alpha)-acetylpeptide and a lipopeptide.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O)C)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(OC(=O)C7=CC=CC=C7)C6O)CO</smiles> is Quercetin 3-(3'''-benzoylsophoroside)-7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(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]1O[C@@H]1O[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 phosphoceramide compound 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. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-). It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine .
The molecule <smiles>CC(CN1C[C@H](C)O[C@@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A trans-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which both of the stereocentres in the morpholine ring have S configuration. It is also related to or classified as trans-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine.
The molecule <smiles>CCCCCCCCCCC1=CC(=O)C(=C(C1=O)C)C</smiles> is a member of the class of 1,4-benzoquinones in which the quinone ring is substituted at positions 2 and 3 by methyl groups and at position 5 by a decyl group. It has a role as a cofactor.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H]([C@@]([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)(C)O)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum.( Compound class : cytochalasan alkaloid) It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C([C@H](C[C@@H]2O)O)(C)C)O)C(=O)C4=C)O</smiles> is an ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an ent-kaurane diterpenoid, a tetracyclic diterpenoid, a cyclic ketone, a secondary alcohol and a bridged compound.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC1(C)Oc2c(C)c(C)c(O)cc2C=C1</smiles> is dehydro-gamma-tocopherol. It has the role of metabolite. It is also related to or classified as tocopherol .
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
The molecule <smiles>O1[C@]([C@@](C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C5=C6OC(C=CC6=C7N(C8=C(C(=O)C7=C5O)C=CC(O)=C8OC)C)(C)C)[H])(C(O)(C)C)[H]</smiles> is Citbismine D. Its functional parent is acridone. It is also related to or classified as acridines.
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](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 phosphoceramide compound 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 has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-). It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine .
The molecule <smiles>O[Se](=O)[O-]</smiles> is a selenium oxoanion. It is a conjugate base of a selenous acid. It is a conjugate acid of a selenite(2-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of twelve isoprenoid units. It has a role as an electron donor.
The molecule <smiles>COc1c(C)c(O)c(C)c(c1C)-c1cc2ccccc2o1</smiles> is stemofuran K. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>O[C@H]1C[C@](CCC1)(C2=C(O)C=C(C(CCCCCCCO)(C)C)C=C2)[H]</smiles> is CP 47,497-C8-homolog C-8-hydroxy metabolite.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a S-tetradecanoyl-4'-phosphopantetheine(2-).
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)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide 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. Its functional parent is Man-beta1-6-Ins-1-P-Cer(t20:0/26:0). It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide .
The molecule <smiles>CC(O)(CC(=O)C(O)=O)C(O)=O</smiles> is 4-hydroxy-4-methyl-2-oxoglutaric acid. Its functional parent is glutaric acid. It is a conjugate acid of 4-hydroxy-4-methyl-2-oxoglutarate(2-). It is also related to or classified as tertiary alcohol . It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 9-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from a 9-cis-retinol.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)Cl)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-chlorobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 4-chlorobenzoate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC1=CC=CC2=C1C(=O)C3=CC=CC=C3N2</smiles> is 1-methoxy-10H-acridin-9-one. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>[O-]C(=O)CC(S[Au])C([O-])=O</smiles> is A C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid. It is also related to or classified as C4-dicarboxylate .
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC.Cl</smiles> is a hydrochloride obtained by combining PD-153035 with one equivalent of hydrochloric acid. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a PD-153035(1+).
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=C(N1)CC2=C(C(=CN2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O</smiles> is a tetracarboxylic acid. It has a role as a cofactor and a prosthetic group. It is a conjugate acid of a dipyrromethane cofactor(4-). It derives from a hydride of a dipyrromethane.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)S(=O)(=O)NCCNC(=O)C4=C(C(=C(C(=C4F)F)F)F)F</smiles> is a member of benzamides. It has a role as a fluorochrome. It derives from a dapoxyl (2-aminoethyl)sulfonamide.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OCC(O)([C@@H]5O)CO</smiles> is Chrysoeriol 7-apiosyl-(1->6)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1cc(c(C)c(OC)c1C)-c1cc2c(O)cccc2o1</smiles> is stemofuran J. It has the role of metabolite. It is also related to or classified as benzofurans.
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](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 phosphoceramide compound having a tetracosanoyl 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 the role of Saccharomyces cerevisiae metabolite. Its functional parent is Man-beta1-6-Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)(2-). It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3',5'-bisphosphate).
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> is (2S,3R,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a histological dye, a fluorochrome, a teratogenic agent and a sodium channel blocker. It contains an Evans blue(4-).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)CO)O)O)O</smiles> is an alpha-L-fucoside comprising D-glucitol having an alpha-L-fucosyl group attached at the 3-position as well as a beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It derives from a D-glucitol.
The molecule <smiles>CC([NH3+])C([NH3+])CCCCCC([O-])=O</smiles> is conjugate acid of 7,8-diaminononanoic acid. It is a conjugate acid of 7,8-diaminononanoic acid. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23</smiles> is an organic tricyclic compound that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 3-hydroxy-2-methylprop-1-en-1-yl group (the 4R,5R,E diastereoisomer). It is a precursor of the tetracyclic ergolines agroclavine, elymoclavine and lysergic acid amide. It is also related to or classified as primary alcohol . It is also related to or classified as ergot alkaloid, benzoindole, secondary amino compound, organic heterotricyclic compound.
The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)CC=C(C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is at C-2 together with additional methyl and methoxy groups present at C3 and C-6 respectively.
The molecule <smiles>CC(C[N+](C)(C)C)OC(C)=O</smiles> is A quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has the role of vasodilator agent. It has the role of cholinergic agonist. It has the role of muscarinic agonist. It has the role of bronchoconstrictor agent. It has the role of epitope. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as acetate ester .
The molecule <smiles>CC(C)S(=O)(=O)[O-]</smiles> is an alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulfonic acid. It has a role as a xenobiotic. It is a conjugate base of a propane-2-sulphonic acid.
The molecule <smiles>O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> is 5,7,4'-Trihydroxy-3-methoxy-6-methylflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COc1c(C)c(O)c(C)c(c1C)-c1cc2c(O)cccc2o1</smiles> is stemofuran F. It has the role of metabolite. It is also related to or classified as benzofurans.
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)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Its functional parent is Man-beta1-6-Ins-1-P-Cer(d20:0/2-OH-26:0). It is also related to or classified as inositol phosphomannosylinositol-1-phospho-C20-dihydroceramide .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)Cl)Cl</smiles> is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position. It is an acyl chloride and a member of monochlorobenzenes. It derives from a 2-chlorobenzoic acid.
The molecule <smiles>C1=CC=C(C=C1)NO</smiles> is an N-substituted amine that is a derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent.
The molecule <smiles>[Na+].OC(=O)CC(S[Au])C([O-])=O</smiles> is an organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion. It is also related to or classified as gold coordination entity, organic sodium salt.
The molecule <smiles>COc1cc(c(C)c(O)c1C)-c1cc2ccccc2o1</smiles> is stemofuran L. It has the role of metabolite. It is also related to or classified as benzofurans.
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](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 A mannosylinositol phosphorylceramide compound having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-). It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide .
The molecule <smiles>C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O</smiles> is cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of a cinchonan.
The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C=NNC(=O)OC(C)(C)C</smiles> is N-[[4-(diethylamino)phenyl]methylideneamino]carbamic acid tert-butyl ester. It is also related to or classified as dialkylarylamine, tertiary amino compound.
The molecule <smiles>C1CN(P(=O)(OC1)NCCCl)CCCl</smiles> is the simplest member of the class of ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, an environmental contaminant and a xenobiotic.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@@H]([C@H](O4)CO)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)O)O)O</smiles> is a hexasaccharide derivative that is a hexaarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope. It is a hexasaccharide derivative and a methyl glycoside.
The molecule <smiles>[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O</smiles> is an organic sodium salt which is the disodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N([C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])[C@H](C(=O)O)CC=5C=CC(=CC5)O</smiles> is DON-10-tyrosine. Its functional parent is deoxynivalenol. Its functional parent is L-tyrosine. It is also related to or classified as trichothecene .
The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a (9Z)-17-hydroxyoctadec-9-enoate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid that is cholan-24-oic acid substituted by hydroxy groups at positions 3 and 6. It has a role as a mouse metabolite and a human metabolite. It is a 3alpha-hydroxy steroid and a 6beta-hydroxy steroid. It derives from a cholic acid. It is a conjugate acid of a murideoxycholate.
The molecule <smiles>[H][C@]12[C@H](C)\C(O[C@]11CCC[N+]3([O-])CCC[C@@H](O1)[C@@]23[H])=C1OC(=O)C(C)=C\1OC</smiles> is stemocurtisine N-oxide. It has the role of metabolite. It is also related to or classified as tertiary amine oxide . It is also related to or classified as furofuran.
The molecule <smiles>CC(C)[C@@H](C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3</smiles> is an organofluorine insecticide and an organofluorine acaricide. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid.
The molecule <smiles>O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OC2=C(C=CC(O)=C2)C(=O)/C=C/C3=CC=C(O)C=C3)[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO</smiles> is Isoliquiritigenin 2'-glucosyl-(1->4)-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](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)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen. Its functional parent is Man-beta1-6-Ins-1-P-Cer(d20:0/26:0). It is also related to or classified as inositol phosphomannosylinositol-1-phospho-C20-dihydroceramide .