mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C(=O)[C@H]1CC[C@@H](OC(=O)\C=C\c2ccc(OC)cc2)[C@@H](OC)[C@@H]1\C(C)=C\CCC(C)C</smiles> is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has the role of angiogenesis inhibitor. Its functional parent is (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde. Its functional parent is fumagalone. Its functional parent is 4-methoxycinnamic acid. It is also related to or classified as aldehyde . It is also related to or classified as enoate ester .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> is Kaempferol 5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=NNC(=O)C1=CC=CC=N1)CC(=O)NC2=CC=C(C=C2)F</smiles> is N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C([C@@H]([NH3+])COCC[NH3+])(=O)[O-]</smiles> is major microspecies at pH 7.3. It is a conjugate acid of O-(2-aminoethyl)-L-serine. It is also related to or classified as L-serine derivative.
The molecule <smiles>O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O</smiles> is the 3,4,9,10-tetracarboxylic diimide derivative of perylene. It has the role of fluorochrome. It is also related to or classified as dicarboximide . It is also related to or classified as organic heteropolycyclic compound.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39388. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)[O-]</smiles> is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-gentiobiosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-gentiobiosyl crocetin.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)O</smiles> is a glucosamine phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 1-phosphate(1-).
The molecule <smiles>CSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methyl glutathione. The major microspecies at pH 7.3. It is a S-substituted glutathione(1-) and a methyl sulfide. It derives from a glutathionate(1-). It is a conjugate base of a S-methylglutathione zwitterion.
The molecule <smiles>OC(=O)C(CCCCN)=O</smiles> is 6-amino-2-oxohexanoic acid. It has the role of human metabolite. Its functional parent is hexanoic acid. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as epsilon-amino acid.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is 19-hydroxyandrost-4-ene-3,17-dione. It has the role of mouse metabolite. It is also related to or classified as 17-oxo steroid .  It is also related to or classified as 3-oxo steroid . It is also related to or classified as 19-hydroxy steroid, androstanoid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5R,6R,9R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=C)C(=O)OCCO</smiles> is an enoate ester that is the monomethacryloyl derivative of ethylene glycol. It has a role as a polymerisation monomer and an allergen. It derives from an ethylene glycol and a methacrylic acid.
The molecule <smiles>CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\\Cl)/CC(=O)CC(=O)NC[C@@H](CC(=O)OC)O)OC</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a gamma-amino acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=[N+]([O-])C=1C=CC=C(N=C(O)C2=CC=CC(=C2)S(=O)(=O)N3CCCCCC3)C1</smiles> is AK-1. It is also related to or classified as EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor.
The molecule <smiles>[79Br]</smiles> is the stable isotope of bromine with relative atomic mass 78.918338, 50.69 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as bromine atom .
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=CC2O)C4=CC=C(OC)C=C4)C</smiles> is 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)CCCCCC([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of pimelic acid. It has the role of Escherichia coli metabolite. It is a conjugate acid of pimelate(2-). It is also related to or classified as pimelate, dicarboxylic acid monoanion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has myristoyl and palmitoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a tetradecanoate ester and a diacylglycerol 30:0. It derives from a hexadecanoic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)O)O</smiles> is a HOTrE that is alpha-linolenic acid substituted at position 2 by a hydroxy group (the R-enantiomer) It is a HOTrE and a 2-hydroxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroxy-alpha-linolenate.
The molecule <smiles>CC(=CCCC1=COC=C1)C</smiles> is a monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. It has a role as a semiochemical, a metabolite and a fragrance. It is a member of furans and a monoterpenoid.
The molecule <smiles>O.O.O.O.O.O.O.O.Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as monoazo compound.
The molecule <smiles>[H]C1(C2=NC=3C=C(SC3C(=O)N2)C4=CNN=C4C)N5CCC(CC5)C1</smiles> is simurosertib is an orally bioavailable inhibitor of cell division cycle 7 (cell division cycle 7-related protein kinase; CDC7), with potential antineoplastic activity. Upon administration, simurosertib binds to and inhibits CDC7; this prevents the initiation of DNA replication during mitosis, which causes cell cycle arrest and induces apoptosis. This inhibits cell growth in CDC7-overexpressing tumor cells. It is also related to or classified as organic molecular entity.
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</smiles> is 1-[(4S,7R,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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)COP(=O)(O)O</smiles> is a nucleoside monophosphate analogue derived from the formal condensation of the N(1)-nitrogen of adenine with 2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranose. It is a nucleoside monophosphate analogue and a bridged compound. It derives from an adenine.
The molecule <smiles>CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\\C2=CC=CC=C2)/C3=CC=CC=C3</smiles> is a tertiary amine, an organochlorine compound and an aromatic ether. It has a role as an antineoplastic agent, an estrogen antagonist, an estrogen receptor modulator and a bone density conservation agent. It derives from a hydride of a stilbene.
The molecule <smiles>CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6)N)C=C4</smiles> is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 8-(4-aminopiperidin-1-yl)quinolin-2-yl group at position 1 and by a (3-methyloxetan-3-yl)methoxy group at position 5. It is an inhibitor of type III tyrosine kinases, PDGFRalpha/beta and FLT3 (IC50 of 11, 3.2, and 4 nM). Currently under clinical development for the treatment of acute myeloid leukemia. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, an aromatic ether, a member of quinolines, a member of oxetanes, an aminopiperidine and a tertiary amino compound.
The molecule <smiles>CC(C)NCC(COC1=CC=CC=C1CC=C)O</smiles> is a secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has a role as an anti-arrhythmia drug, an antihypertensive agent, a beta-adrenergic antagonist and a sympatholytic agent. It is a secondary alcohol and a secondary amino compound.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)(CC(O)=O)C</smiles> is 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of descarbamoylnovobiocin. It is also related to or classified as organic anion.
The molecule <smiles>C=1C(=CC=2[C@H](C(=O)O)NC(=O)[C@]3([C@](C4=CC=C(OC=5C(O)=C6OC=7C(Cl)=CC(C[C@]8([H])C(=O)N[C@@](C(N[C@](C(N[C@@]([H])(C(N3)=O)C=9C=C(C(=CC9)O)C2C1O)O)([H])C(=C6)C5)=O)([H])C%10=CC(=CC(=C%10)O)OC%11=CC(=CC=C%11O)C(N%12C=C(COCCOCCOCCOCCN%13C(=O)C(SCCCC)=C(SCCCC)C%13=O)N=N%12)C(=O)N8)=CC7)C(Cl)=C4)([H])O[C@@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14NC(=O)C)[H])O</smiles> is (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=C(C=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O</smiles> is a member of the class of dihydrochalcones isolated from the aerial parts of Verbena litoralis and exhibits stimulating the effect of nerve growth factor (NGF). It has a role as a metabolite and a nerve growth factor stimulator. It is a member of dihydrochalcones, a member of resorcinols and an aromatic ether.
The molecule <smiles>C1=C(C(=O)NC(=O)C1=O)[O-]</smiles> is an organic anion that is the conjugate base of 3,6-dihydroxypyridine-2,5-dione, obtained by selective deprotonation of the hydroxy group at positions 2. It is a conjugate base of a 3,6-dihydroxypyridine-2,5-dione.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CNC(=O)CCCC(=O)O)O)O)C(=O)O)O</smiles> is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has a role as a hapten. It is a member of N-acetylneuraminic acids, a secondary carboxamide and a member of acetamides.
The molecule <smiles>C=1C2=C(C=CC1/C=C/C=C/C(=O)[O-])OCO2</smiles> is major species at pH 7.3. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of alpha-L-fucopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-L-fucose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=C(C=C3)F</smiles> is (2S,3S,4R)-2-[[[(4-fluorophenyl)-oxomethyl]amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O</smiles> is A deoxyinosine phosphate compound having a triphosphate group at the 5'-position. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of dITP(4-). It is also related to or classified as deoxyinosine phosphate, purine 2'-deoxyribonucleoside 5'-triphosphate.
The molecule <smiles>CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5</smiles> is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has a role as a cholecystokinin antagonist, a gastrointestinal drug, an antineoplastic agent and an apoptosis inducer. It is a 1,4-benzodiazepinone and an indolecarboxamide.
The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)O</smiles> is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18R-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate.
The molecule <smiles>C1=CC=C(C=C1)CC=O</smiles> is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.
The molecule <smiles>CO[C@H]1[C@@H]([C@H](CCC1=O)C(=O)C(F)(F)F)C(\C)=C\CCC(C)C</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively. It has the role of angiogenesis inhibitor. Its functional parent is fumagalone.  It is also related to or classified as organofluorine compound . It is also related to or classified as alicyclic ketone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC(OC)=C(O)C=C4)CO</smiles> is 3',7-Dimethoxy-4',5,8-trihydroxyflavone 8-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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>C1[C@H]2[C@@H]([C@@H](S1(=O)=O)CCCCC(=O)O)NC(=O)N2</smiles> is a member of the class of biotins that is biotin sulfoxide with a sulfone group replacing the sulfoxide. It has a role as a metabolite. It is a member of biotins and a sulfone. It derives from a biotin sulfoxide.
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O</smiles> is a 5'-deoxyribonucleoside in which hypoxanthine is attached to 5-deoxyribofuranose via a beta-N(9)-glycosidic bond. It has a role as a bacterial metabolite. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.
The molecule <smiles>CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O</smiles> is the L-enantiomer of N-acetylcitrulline. It is a N-acetylcitrulline and a N-acetyl-L-amino acid. It derives from a L-citrulline. It is a conjugate acid of a N-acetyl-L-citrullinate.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C([O-])=O</smiles> is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O</smiles> is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. Its functional parent is coenzyme A. It is a conjugate acid of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar having alpha-D-mannuronic acid as the sugar component. It is also related to or classified as UDP-sugar .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 2-methoxy-6-(all-trans-polyprenyl)phenol in which the substituent at position 6 is an all-trans-octaprenyl moiety. It has a role as an Escherichia coli metabolite.
The molecule <smiles>CCCCCCCC(=O)OCC</smiles> is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O</smiles> is hexanoic acid with four hydroxy groups at C-3, C-4, C-5, C-6, and an amino group at C-2. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid zwitterion.
The molecule <smiles>C1C[NH2+]1</smiles> is aziridinium. It is a conjugate acid of aziridine. It is also related to or classified as azacycloalkane, aziridinium ion.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)NC4CCCC4)CO</smiles> is (2S,3R,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F</smiles> is A 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (R)-configuration. It has the role of fungicide. It is also related to or classified as 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide .
The molecule <smiles>O=C1CCCCCO1</smiles> is A epsilon-lactone that is oxepane substituted by an oxo group at position 2. It is also related to or classified as epsilon-lactone.
The molecule <smiles>CC[C@H](C)C(=O)C(=O)[O-]</smiles> is the conjugate base of (S)-3-methyl-2-oxopentanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (S)-3-methyl-2-oxovaleric acid.
The molecule <smiles>C1C[NH+]=C(N1)NC2=C(C=C(C=C2Cl)N)Cl</smiles> is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine.
The molecule <smiles>C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO</smiles> is a natural product found in Juglans sinensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule <smiles>O1C(C(OC(=O)C)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)C</smiles> is Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(4R,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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[Te]([O-])([O-])([O-])([O-])[O-]</smiles> is an orthotellurate ion. It is a conjugate base of an orthotellurate(4-). It is a conjugate acid of an orthotellurate(6-).
The molecule <smiles>[H+].C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of guanosine 5'-(beta,gamma-methylene)triphosphate. It contains a guanosine 5'-[beta,gamma-methylene]triphosphate(4-).