anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisohexanoyl-CoA; major species at pH 7.3. It is also related to or classified as (omega-1)-methyl-3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  .
The molecule O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO is Apigenin 7-cellobioside-4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=CC=C4)C O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=CC=C4)C is Galangin 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC/C=C\\C/C=C\\CCCOS(=O)(=O)O is a sulfuric ester obtained by the formal condensation of (4Z,7Z)-deca-4,7-dien-1-ol with sulfuric acid. It has a role as a kairomone and a Daphnia pulex metabolite. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (4Z,7Z)-deca-4,7-dien-1-yl sulfate.
The molecule O1C(O)(CC(=O)C2=C1C=C3C(C(OC)=C(C=4C5=C(C(O)=C6C4OC(=CC6=O)C)C(OC)=CC(OC)=C5)C(OC)=C3)=C2O)C O1C(O)(CC(=O)C2=C1C=C3C(C(OC)=C(C=4C5=C(C(O)=C6C4OC(=CC6=O)C)C(OC)=CC(OC)=C5)C(OC)=C3)=C2O)C is Aurasperone E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule OC(=O)CP(O)(O)=O OC(=O)CP(O)(O)=O is A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor . It has the role of antiviral agent . Its functional parent is acetic acid . Its functional parent is phosphonic acid . It is a conjugate acid of hydrogen phosphonatoacetate(2-) . It is also related to or classified as monocarboxylic acid , phosphonic acids .
The molecule C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5 C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5 is [(2S,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1=C(C(CCC1=O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 16. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-16-hydroxyretinoate.
The molecule [NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O [NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O is histidinium(2+). It is a conjugate acid of histidinium(1+) . It is also related to or classified as alpha-amino-acid cation .
The molecule C1=CC=C(C(=C1)CC(=O)O)N=C2C(=CC(=O)C=C2Cl)Cl is a quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has a role as a metabolite. It is a quinone imine and an organochlorine compound. It derives from a diclofenac.
The molecule S(OC1=C(OC)C=C(C2OC=3C(C(=O)C2O)=C(O)C=C(O)C3)C=C1)(O)(=O)=O S(OC1=C(OC)C=C(C2OC=3C(C(=O)C2O)=C(O)C=C(O)C3)C=C1)(O)(=O)=O is [2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1 OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1 is A monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position. Its functional parent is acetic acid . Its functional parent is uracil . It is also related to or classified as monocarboxylic acid .
The molecule C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O is A synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking. It has the role of antibacterial drug . It has the role of EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor . It has the role of drug allergen . It is also related to or classified as monobactam , beta-lactam antibiotic allergen .
The molecule CN\\1C2=CC=CC=C2O/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6O5)C is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.
The molecule O[C@@]1([C@@H]([C@H](C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO)CO O[C@@]1([C@@H]([C@H](C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO)CO is beta-D-Glucopyranoside, 2-methoxy-4-[(1S,2S,3S)-1,2,3,4-tetrahydro-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1-naphthalenyl]phenyl. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)C)C(=O)C[C@@H](CC(O)=O)C(O)=O O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)C)C(=O)C[C@@H](CC(O)=O)C(O)=O is Fumonisin C1. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule Clc1ccc(cc1)-c1ccccc1Cl Clc1ccc(cc1)-c1ccccc1Cl is A dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group. It is also related to or classified as dichlorobiphenyl , monochlorobenzenes .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)CO)CO)O)O is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp and a beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc.
The molecule C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])[O-])O is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxycytidine 5'-monophosphate (dCMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxycytosine 5'-monophosphate.
The molecule C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C is A glucocorticoid that is prednisone in which the oxo group at position 20 is replaced by a hydroxy group. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite . Its functional parent is prednisone .     It is also related to or classified as 11-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-hydroxy steroid .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)CO)O)O)O)O)O is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->3) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule [C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O)O [C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O)O is A cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via a 2',5'- and a 3',5'-linkage. Major species at pH 7.3. It is also related to or classified as cyclic pyrimidine dinucleotide , organophosphate oxoanion .
The molecule C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CC(O[C@H]4O3)O)CC[C@@H]([C@]25CO5)OC(=O)C(C)C)COC(=O)C)OC(=O)C is a diterpenoid isolated from Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide.
The molecule CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC is A N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has the role of Mycoplasma genitalium metabolite . It has the role of human blood serum metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as Cer(d34:1)  . It is also related to or classified as N-palmitoyl-sphingoid base  . It is also related to or classified as N-acylsphingosine  .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO is 4',5,6-Trimethylscutellarein 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CN1CCN(CC1)C2CC(C2)C3=NC(=C4N3C=CN=C4N)C5=CC6=C(C=C5)C=CC(=N6)C7=CC=CC=C7 is a member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazin-8-amine carrying additional 2-phenylquinolin-7-yl and 3-(4-methylpiperazin-1-yl)cyclobutyl groups at positions 1 and 3 respectively. It is an inhibitor of insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. It has a role as an insulin-like growth factor receptor 1 antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an imidazopyrazine, a member of quinolines, a N-alkylpiperazine, an aromatic amine and a primary amino compound.
The molecule OC(C(O)CCCCCCC)CCCCCCCCC(O)=O OC(C(O)CCCCCCC)CCCCCCCCC(O)=O is 10,11-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .
The molecule C(C[C@H](C(=O)[O-])[NH3+])C[NH3+] is the conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a D-ornithine.
The molecule COC(=O)C1=C(CNC2=C(F)C=C(Cl)C(SCC(F)(F)F)=C2)C=CC=C1 COC(=O)C1=C(CNC2=C(F)C=C(Cl)C(SCC(F)(F)F)=C2)C=CC=C1 is an aryl sulfide that is benzene substituted by {[2-(methoxycarbonyl)phenyl]methyl}amino, fluoro, chloro, and (2,2,2-trifluoroethyl)sulfanediyl groups at positions 1, 2, 4 and 5, respectively. It is an acaricide discovered by Shandong Kangqiao Bio-technology Co. Ltd that is highly effective against citrus rust mites, red spider mites, and two-spotted spider mites and has excellent leaf penetration properties. It has the role of acaricide .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aryl sulfide , benzoate ester , substituted aniline , monochlorobenzenes .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@@H](CC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@@H](CC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (R)-2-methylbutanoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-methylbutanoyl-CoA(4-)  .
The molecule CCCCCCCCCCCCCCC(=O)C(=O)O is a oxo fatty acid that is the 2-oxo derivative of palmitic (hexadecanoic) acid. It is an oxo fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It derives from a hexadecanoic acid.
The molecule O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5)C3OC)COC)C)C(=O)C O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5)C3OC)COC)C)C(=O)C is [8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .
The molecule [O-][Cr](=O)(=O)[O-].[K+].[K+] is a potassium salt consisting of potassium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent and an oxidising agent. It contains a chromate(2-).
The molecule C[Si](C)(C)C[C@@H](C(=O)O)N is an L-alanine derivative that is L-alanine in which one of the hydrogens of the methyl group is substituted by a trimethylsilyl group. It is a L-alanine derivative and an organosilicon compound.
The molecule [H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C [H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C is the 5alpha,9beta,10alpha-diastereomer of copalyl diphosphate. It is a conjugate acid of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-) . It is also related to or classified as copalyl diphosphate  .
The molecule C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5C)CCC(=O)[O-])C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-] C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5C)CCC(=O)[O-])C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-] is A cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin I; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .
The molecule C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4([C@@H](C=C[C@H]5[C@H]4[C@@](C2=O)(OC5(C)C)C)OC(=O)C)COC(=O)C)OC(=O)C)O is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an acetate ester, a benzoate ester, a tetracyclic diterpenoid, a cyclic ether, a cyclic ketone and a tertiary alpha-hydroxy ketone.
The molecule [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O is the anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3. It has the role of cofactor . It is also related to or classified as organophosphate oxoanion .
The molecule C(C(COP(=O)([O-])OCC(CO)O)O)O is an organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3. It is a conjugate base of a glycerophosphoglycerol.
The molecule O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)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)O)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H] O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)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)O)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H] is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 103 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .
The molecule O=C1OC(=C(C)C2=C1C[C@@H]3[C@@]4([C@](O)(C(C(=O)CC4)(C)C)C[C@H]([C@]3(O2)C)O)C)C O=C1OC(=C(C)C2=C1C[C@@H]3[C@@]4([C@](O)(C(C(=O)CC4)(C)C)C[C@H]([C@]3(O2)C)O)C)C is Ochraceopone E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O is A penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has the role of antibacterial drug . It is a conjugate acid of flucloxacillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .
The molecule CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+] is an amino acid zwitterion of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine.
The molecule C1=CC(=C2C(=C1)SC(N2CC(=O)OCC)=O)Cl C1=CC(=C2C(=C1)SC(N2CC(=O)OCC)=O)Cl is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has the role of proherbicide . It has the role of synthetic auxin . Its functional parent is benazolin . It is also related to or classified as ethyl ester  . It is also related to or classified as benzothiazoles , organochlorine pesticide .
The molecule C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O is a trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has a role as a biological pigment, a histological dye and a plant metabolite.
The molecule CC(C)[C@@H]([NH3+])C(O)=O CC(C)[C@@H]([NH3+])C(O)=O is the D-enantiomer of valinium. It has the role of plant metabolite . It is a conjugate acid of D-valine . It is also related to or classified as valinium  .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(=C/CO)\CCCCCC C(=C/CO)\CCCCCC is A medium-chain primary fatty alcohol that is (E)-non-2-ene carrying a hydroxy group at position 1. It has the role of pheromone . It has the role of flavouring agent . It has the role of plant metabolite .  It is also related to or classified as primary allylic alcohol  . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as volatile organic compound .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4 is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CSC(=C1N(C(C)COC)C(=O)C(=O)O)C is a monocarboxylic acid that is oxoacetic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide dimethenamid. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, a monocarboxylic acid, an ether and an aromatic amide.
The molecule CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1 CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1 is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has the role of androgen antagonist . Its functional parent is glycerol . Its functional parent is bisphenol A . It is also related to or classified as organochlorine compound  . It is also related to or classified as diether .
The molecule C/C=C(\\C)/C(=O)O[C@@H]1C[C@H]([C@@H](O[C@H]1C)O[C@H](C)CCCC/C=C/C(=O)O)O is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.