mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-).
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a lysophosphatidylethanolamine 20:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@]46[C@@H](O6)C[C@@H]3C2)O)C7=CC(=O)OC7)C)C)O)OC)O</smiles> is a cardenolide glycoside that is the deacetyl derivative of tanghinin. Isolated from Cerbera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a monosaccharide derivative, a tertiary alcohol and an epoxy steroid. It derives from a tanghinigenin.
The molecule <smiles>C([H])(=O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O</smiles> is an arabinuronate that is the conjugate base of L-arabinuronic acid, obtained by the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as arabinuronate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.
The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is also related to or classified as acetamide . It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(C[C@@H]7C[C@H](CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C</smiles> is an organic heteropentacyclic compound and an organic heterotetracyclic compound that is vinorelbine in which the tetrahydropyridine moiety of the heterotetracyclic part of the molecule has been redced to the corresponding piperidine, and in which the ethyl group attached to this ring has been replaced by a 1,1-difluoroethyl group. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, an organic heterotetracyclic compound, a semisynthetic derivative, a methyl ester, an acetate ester and a vinca alkaloid. It derives from a vinorelbine.
The molecule <smiles>O[C@@H](C(O)=O)c1ccc(O)cc1</smiles> is A 4-hydroxymandelic acid that has R-configuration. It is a conjugate acid of (R)-4-hydroxymandelate. It is also related to or classified as 4-hydroxymandelic acid .
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2CO</smiles> is a naphthylmethanol that is methanol in which one of the hydrogens of the methyl group is replaced by a naphthalen-1-yl group. It has a role as a mouse metabolite.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)NC(=O)C)O)NC(=O)C</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-N,N'-diacetylbacillosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a GDP-N,N'-diacetylbacillosamine.
The molecule <smiles>C(CC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O)CCO</smiles> is a member of the class of lipoxins that is lipoxin A4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a lipoxin, a long-chain fatty acid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin A4. It is a conjugate acid of a 20-hydroxylipoxin A4(1-).
The molecule <smiles>[O-]S(=O)(=O)[O-].[Co+2]</smiles> is a compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1. It contains a cobalt(2+).
The molecule <smiles>CC1=CCC(CC1)C(=C)C</smiles> is a monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has a role as a human metabolite. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.
The molecule <smiles>C(C([O-])=O)(F)(F)F.C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)[NH2+]CC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of GGTI-2133 free base and trifluoroacetic acid. An inhibitor of geranylgeranyltransferase type I. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is also related to or classified as organoammonium salt.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)O</smiles> is an EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of an 8,9-EET(1-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H]([C@H](C=O)O)O)O</smiles> is the D-enantiomer of erythrose. It has a role as a plant metabolite. It is an enantiomer of a L-erythrose.
The molecule <smiles>C=1C=CC(=C(C1)C(=O)NC(=S)NC=2C=CC(=CC2)OC=3C=4C=C(C(=CC4N=CC3)OC)OC)C</smiles> is A member of the class of quinolines that acts as a receptor tyrosine kinase inhibitor and apoptosis inducer with potential for use in treatment of leukemia and colorectal cancer. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as benzamides, quinolines, aromatic ether, thioureas.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 8-oxo-dGMP. It is a conjugate base of an 8-oxo-dGMP.
The molecule <smiles>CC([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C</smiles> is a non-proteinogenic L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)[O-])CO)O)O</smiles> is a derivative of alpha,alpha-trehalose having an O-sulfo group at the 2 position and two long chain fatty acyl substituents at the 2'- and 3'-positions. It is a trehalose sulfate, an organosulfate oxoanion and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
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)CCCC[C@@H]4[C@H]5[C@@H](CS4)NC(=O)N5)O</smiles> is tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a biotinyl-CoA.
The molecule <smiles>C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C</smiles> is A glycosyloxyisoflavone that is daidzein in which the phenolic hydrogen at position 7 has been replaced by a 6-O-acetyl-beta-D-glucosyl residue. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. Its functional parent is daidzein. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols .  It is also related to or classified as acetate ester . It is also related to or classified as hydroxyisoflavone, O-acyl carbohydrate, monosaccharide derivative, glycosyloxyisoflavone.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide having hypoxanthine as the nucleobase. It has a role as a mammalian metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleoside 3',5'-cyclic phosphate and a 3',5'-cyclic purine nucleotide. It derives from an inosine. It is a conjugate acid of a 3',5'-cyclic IMP(1-).
The molecule <smiles>COC[C@@]12CC[C@@H]([C@@]34[C@@H]1[C@H]([C@@H](C3NC2)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC</smiles> is a diterpene alkaloid with formula C22H35NO6, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a secondary amino compound. It derives from a hydride of an aconitane.
The molecule <smiles>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC</smiles> is a N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)phenyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogens of the remaining urea group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a member of 1,3,5-triazines, a benzoate ester and a N-sulfonylurea.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C1[C@@H]2N(C1=O)[C@H](/C(=C/C=O)/O2)C(=O)O</smiles> is an organic heterobicyclic compound that is clavulanic acid in which the allylic alcohol group has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is an enal, an organic heterobicyclic compound, a beta-lactam and an oxo monocarboxylic acid. It is a conjugate acid of a clavaldehyde(1-).
The molecule <smiles>COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O</smiles> is A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It is also related to or classified as 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate .
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=4OCOC4C=C3)C(O)=CC(OCC=C(C)C)=C2OC</smiles> is 5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O</smiles> is a linear amino pentasaccharide comprising five N-acetylglucosaminyl residues linked beta(1->4). It has a role as an epitope. It is an amino pentasaccharide and a member of acetamides.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[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)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a beta-D-galactosyl group attached at the 4-position and a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N</smiles> is a heterodetic cyclic peptide that is homologous to oxytocin and vasopressin. It is a pituitary hormone that acts as an endocrine regulator for water balance, osmotic homoeostasis and is involved in social and sexual behavior in non-mammalian vertebrates. It has a role as an animal metabolite. It is a heterodetic cyclic peptide and a peptide hormone.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3alpha-hydroxy-3,5-dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxy-3,5-dihydromonacolin L acid.
The molecule <smiles>C=1C=CC=CC1C(C(C)=O)O</smiles> is A secondary alpha-hydroxy ketone that is benzene which is substituted by a 1-hydroxy-2-oxopropyl group at position 1.  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as benzenes, methyl ketone.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pterin phosphate, a member of neopterins and a dihydropterin. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 7,8-dihydroneopterin 3'-triphosphate(4-).
The molecule <smiles>[NH3+]C12CC3CC(CC(C3)C1)C2</smiles> is adamantan-1-aminium. It is a conjugate acid of amantadine. It is also related to or classified as ammonium ion derivative, adamantanes.
The molecule <smiles>CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C</smiles> is a member of the class of dihydroflavonols that is (+)-dihydrokaempferol substituted by a prenyl group at position 8 and a beta-D-glucopyranosyl group at position 7 via a glycosidic linkage. Isolated from Phellodendron amurense and Commiphora africana, it exhibits inhibition of intestinal P-glycoprotein. It has a role as a metabolite. It is a member of dihydroflavonols, a flavanone glycoside, a trihydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol.
The molecule <smiles>CC(=O)O[C@H]1C[C@@]2([C@@H]3CCC4=C[C@@H]5[C@@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C6=CC(=O)OC6)C)C)O[C@]7([C@@H](CCO[C@H]7O5)OC)O)O</smiles> is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]3CCC(=O)N3</smiles> is an 8 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a tautomer of a neurotensin (1-8) dizwitterion.
The molecule <smiles>OC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O</smiles> is coumarin 343. It has the role of fluorochrome. It is also related to or classified as 7-aminocoumarins.
The molecule <smiles>CCN[C@@H](C)CC1=CC(=CC=C1)C(F)(F)F</smiles> is the S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as an appetite depressant, a serotonergic agonist and a serotonin uptake inhibitor. It is an enantiomer of a (R)-fenfluramine.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5</smiles> is a 17-hydroxy steroid and a terminal acetylenic compound. It has a role as a xenoestrogen. It derives from a 17beta-estradiol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O</smiles> is a trisaccharide found in vegetables consisting of beta-D-fructofuranose having beta-D-fructofuranosyl and alpha-D-glucopyranosyl residues attached at the 1- and 2-positions respectively.
The molecule <smiles>C(=C\\C(=O)O)\\C(=O)N</smiles> is a dicarboxylic acid monoamide of maleamic acid. It has a role as an Escherichia coli metabolite and a bacterial xenobiotic metabolite. It is a dicarboxylic acid monoamide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a maleic acid. It is a conjugate acid of a maleamate.
The molecule <smiles>CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C</smiles> is polypodine B. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytoecdysteroid, 26-hydroxy steroid, 20-hydroxy steroid, 2beta-hydroxy steroid, 14alpha-hydroxy steroid, 22-hydroxy steroid, 6-oxo steroid, 5beta-hydroxy steroid.
The molecule <smiles>C(C(=O)C=O)OP(=O)(O)O</smiles> is a 2-oxo aldehyde consisting of pyruvaldehyde having a phosphooxy group at the 3-position. It is a conjugate acid of a hydroxypyruvaldehyde phosphate(2-).
The molecule <smiles>C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@]5(COC([C@]4(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)O)C)C)C</smiles> is a triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells. It has a role as an antifungal agent. It is a triterpenoid saponin, a monosaccharide derivative and a lactol.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is a phosphatidylethanolamine 32:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-12643. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCO)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid. It derives from a 4-hydroxybutyric acid. It is a conjugate acid of a 4-hydroxybutyryl-CoA(4-).
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a trihydroxy-5beta-cholanic acid. It is a conjugate acid of a cholate.
The molecule <smiles>C(COP(=O)(O)O)N=C=S</smiles> is a monoalkyl phosphate that is ethyl phosphate in which one of the methyl hydrogens has been replaced by an isothiocyanato group. It is an isothiocyanate and a monoalkyl phosphate. It derives from an ethyl dihydrogen phosphate.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is d-Mannose in its six-membered ring form. It has the role of metabolite. It is also related to or classified as D-mannose . It is also related to or classified as mannopyranose . It is also related to or classified as D-aldohexose.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]</smiles> is an organic bromide salt, a quaternary ammonium salt, a tertiary amine and a pyridinium salt. It has a role as a fluorochrome. It contains a FM 1-43(2+).