anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1CCNC1 is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion.
The molecule C(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-] is a tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid. It is a conjugate base of a tricarballylic acid.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC is an optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position. Its functional parent is glycerol . It is also related to or classified as 1,2-diacylglycerol 3-diphosphate  .
The molecule O=C(\C=C\CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1 O=C(\C=C\CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1 is [10]-Shogaol.  It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as monomethoxybenzene .
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O is A glycosylglucose consisting of an alpha-L-arabinopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is alpha-L-arabinopyranose . It is also related to or classified as glycosylglucose .
The molecule O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)O O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)O is A HETE that is arachidonic acid carrying a hydroxy substituent at position 7. It has the role of rat metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of 7-HETE(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as HETE .
The molecule OC1(C2C(CC1)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)C=CC4=CC(O)=C(O)C=C4)C(O)=O)C OC1(C2C(CC1)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)C=CC4=CC(O)=C(O)C=C4)C(O)=O)C is 1-[6-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .
The molecule CC/C=C\\C[C@@H]1[C@@H](CCC1=O)CCCCCC(=O)[O-] is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid.
The molecule C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)O is a ribonic acid phosphate. It derives from a D-ribonic acid. It is a conjugate acid of a 2-carboxylato-D-arabinitol 1-phosphate(3-).
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)[O-] O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)[O-] is A HETE anion that is the conjugate base of 7-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate . It is also related to or classified as HETE anion .
The molecule C1=CC(=O)C(=O)C=C1/C=C/C(=O)O is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of 1,2-benzoquinones. It derives from an acrylic acid.
The molecule C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br.[Cl-] is the hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as a histamine antagonist, an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a hydrochloride and an organobromine compound.
The molecule OC(=O)[C@H]1CCC(=O)N1 OC(=O)[C@H]1CCC(=O)N1 is the D-enantiomer of 5-oxoproline. It has the role of metabolite . It is a conjugate acid of 5-oxo-D-prolinate . It is also related to or classified as 5-oxoproline  . It is also related to or classified as D-proline derivative .
The molecule CCCCC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O is a leukotriene that is the 6-trans-isomer of leukotriene B4. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 6-trans-leukotriene B4(1-).
The molecule C(=C\C(/C=C\CCCCC)O)\CCCCCCCC(=O)O C(=C\C(/C=C\CCCCC)O)\CCCCCCCC(=O)O is A HODE that is linoleic acid carrying a single hydroxy substituent at position 11. Its functional parent is linoleic acid . It is a conjugate acid of (9Z,12Z)-11-hydroxyoctadecadienoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as HODE .
The molecule O=C1N2CCC=C2C(=O)N[C@H]1CC3=C(NC=4C3=CC=CC4)C(C)(C)C=C O=C1N2CCC=C2C(=O)N[C@H]1CC3=C(NC=4C3=CC=CC4)C(C)(C)C=C is Pyrrolo[1,2-a]pyrazine-1,4-dione, 3-[[2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]methyl]-2,3,6,7-tetrahydro-, (S)-. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
The molecule Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C is A flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group. It has the role of cofactor . It has the role of prosthetic group . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of FAD(3-) . It is also related to or classified as vitamin B2 , flavin adenine dinucleotide .
The molecule C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\[O-])/C3=CC=C(C=C3)OCC[C@H](C(=O)[O-])[NH3+] is a dicarboxylic acid dianion that is the major structure of isonocardicin A at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nocardicin A(1-) and a nocardicin A.
The molecule [O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O [O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O is pyrroloquinoline semiquinone. It is also related to or classified as semiquinone  . It is also related to or classified as pyrroloquinoline cofactor , tricarboxylic acid .
The molecule CN1CCN(CCCN2C3=CC=CC=C3SC=4C=CC(=CC42)Cl)CC1.C(CS(O)(=O)=O)S(O)(=O)=O CN1CCN(CCCN2C3=CC=CC=C3SC=4C=CC(=CC42)Cl)CC1.C(CS(O)(=O)=O)S(O)(=O)=O is prochlorperazine Edisylate is the edisylate salt form of prochlorperazine, a derivative of phenothiazine with antipsychotic and antiemetic properties. Prochlorperazine edisylate blocks postsynaptic dopamine receptors in cortical and limbic areas of the brain, thereby preventing the excess of dopamine in the brain. This leads to a reduction in psychotic symptoms, including hallucinations and delusions. Prochlorperazine edisylate appears to exert its antiemetic activity by blocking the dopamine and histamine receptors in the chemical trigger zone (CTZ) in the brain, thereby relieving nausea and vomiting. It is also related to or classified as organic molecular entity .
The molecule OCCCCC([O-])=O OCCCCC([O-])=O is A hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid. Its functional parent is valerate . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O is A HODE(1-) that is the conjugate base of (9Z,12Z)-11-hydroxyoctadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is linoleate . It is also related to or classified as HODE(1-) .
The molecule O=C1N(CN(CN(C=2N=CN(C21)C)C)C)C O=C1N(CN(CN(C=2N=CN(C21)C)C)C)C is Camellimidazole D. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O is a quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid.
The molecule C=1C=C(C=CC1CN2C=3C=CSC3C(CS2(=O)=O)=O)F C=1C=C(C=CC1CN2C=3C=CSC3C(CS2(=O)=O)=O)F is 1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC4=CC(=CO4)C is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, an aromatic ether and a member of furans.
The molecule CCCCCCCC[C@H]1[C@H](O1)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
The molecule c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2 c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2 is triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate. Its functional parent is idramantone . It is also related to or classified as organic salt .
The molecule OC(=O)[C@@H]1CCC(=O)N1 OC(=O)[C@@H]1CCC(=O)N1 is an optically active form of 5-oxoproline having L-configuration. It has the role of algal metabolite . It is a conjugate acid of 5-oxo-L-prolinate . It is also related to or classified as 5-oxoproline  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-proline derivative .
The molecule CC(=CC[C@@H](CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C(C)(C)O)C is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a diol.
The molecule OC=1C(=C(CCCCCC/C=C\CCCCC)C=CC1)C(O)=O OC=1C(=C(CCCCCC/C=C\CCCCC)C=CC1)C(O)=O is 2-Hydroxy-6-(8-tridecenyl)benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .
The molecule CN(C)c1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3nc(=O)[nH]c(=O)c3nc2cc1C CN(C)c1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3nc(=O)[nH]c(=O)c3nc2cc1C is A benzopteridine that is riboflavin in which the methyl group at position 8 is substituted by a dimethylamino group. It has the role of antimicrobial agent . It has the role of bacterial metabolite . Its functional parent is riboflavin . It is a conjugate acid of roseoflavin(1-) . It is also related to or classified as benzopteridine .
The molecule COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\\C5=CC(=C(C=C5)O)O)O)O)O)O)O is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(Z-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a malvidin and a cis-caffeic acid.
The molecule C(C(=O)[C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidised to the corresponding ketone. It has a role as a marine metabolite and a bacterial metabolite. It is a ketogluconic acid and a hexonic acid. It derives from a L-gluconic acid. It is a conjugate acid of a 5-dehydro-L-gluconate. It is an enantiomer of a 5-dehydro-D-gluconic acid.
The molecule C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)[O-])O)O)NC(=O)C)NC(=O)C)O is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid.
The molecule CN1CC2=C(C3=C1C4=CC5=C(C=C4C=C3)OCO5)C(=CC6=C2OCO6)O is a benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position. It derives from a hydride of a sanguinarine.
The molecule C(N1C=2C(=NC3=C1C=C(C(=C3)C)N(C)C)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO C(N1C=2C(=NC3=C1C=C(C(=C3)C)N(C)C)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO is an organic anion that is the conjugate base of roseoflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .
The molecule S(OC=1C=C2CCC(OC2=C(C1C)C)(CCC(O)=O)C)(O)(=O)=O S(OC=1C=C2CCC(OC2=C(C1C)C)(CCC(O)=O)C)(O)(=O)=O is gamma-CEHC sulfate. Its functional parent is gamma-CEHC . It is also related to or classified as aryl sulfate .
The molecule CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC[C@@H](C(=O)[O-])[NH3+] is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
The molecule C1=CC=C(C=C1)CC#N is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of benzenes. It derives from an acetonitrile.
The molecule CC1=CC=CC2=CC=CC=C12 is a methylnaphthalene carrying a methyl substituent at position 1. It has a role as a carcinogenic agent and a plant metabolite.
The molecule O(C12C(O)(CC(O)(C(O)C1=O)C)C=CC3=C2C(=O)C4=C(C3=O)C(O)=CC=C4)C5OC(C(O)CC5)C O(C12C(O)(CC(O)(C(O)C1=O)C)C=CC3=C2C(=O)C4=C(C3=O)C(O)=CC=C4)C5OC(C(O)CC5)C is 2,3,4a,8-Tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .
The molecule N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O is A dipeptide composed of L-phenylalanine and L-arginine joined by a peptide linkage. It has the role of metabolite . Its functional parent is L-arginine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .
The molecule C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO is A benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by a methylamino group. Its functional parent is riboflavin . It is a conjugate acid of 8-demethyl-8-(methylamino)riboflavin(1-) . It is also related to or classified as tetrol , aromatic amine , benzopteridine , secondary amino compound .
The molecule C1=CC(=C(C(=C1)O)CC(=O)O)O is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions. It derives from an acetic acid. It is a conjugate acid of a (2,6-dihydroxyphenyl)acetate.
The molecule CCCCCCCCCC[N+](C)(C)C.[Br-] is a quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a decyltrimethylammonium ion.
The molecule CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCC[NH+]2CC[NH+](C)CC2)C(Cl)=C1O CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCC[NH+]2CC[NH+](C)CC2)C(Cl)=C1O is an organic cation obtained by protonation of the two tertiary amino groups of JTE-607 free base. It is a conjugate acid of JTE-607 free base . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an organochlorine compound, a member of pyridines, a member of (trifluoromethyl)benzenes and a benzamide fungicide.
The molecule C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .
The molecule [O-][N+](=O)c1cccc2ccccc12 [O-][N+](=O)c1cccc2ccccc12 is A mononitronaphthalene substituted by a nitro group at position 1. It has the role of mouse metabolite . It has the role of environmental contaminant . It is also related to or classified as mononitronaphthalene .
The molecule C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
The molecule O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O is the dianion of 1D-myo-inositol 3-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as myo-inositol phosphate(2-) , inositol phosphate oxoanion .
The molecule C1CCC(CC1)(C(=O)O)N is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It derives from a cyclohexanecarboxylic acid.
The molecule C(COCC(COCCO)(COCCO)COCCO)O is a hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. It has a role as a crystallisation adjutant.
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC is an optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration. It is a conjugate base of a (S)-1,2-distearoylphosphatidylethanolaminium. It is an enantiomer of a (R)-1,2-distearoylphosphatidylethanolamine.
The molecule CCCCN=C=O CCCCN=C=O is an isocyanate having a butyl group attached to the nitrogen. It has the role of allergen . It is also related to or classified as isocyanates .
The molecule CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)OC)C=C1 is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(3-methoxyanilino)pyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a CLK4 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a pyrazolopyridazine, an aromatic ether, a substituted aniline, a secondary amino compound and a member of pyrimidines.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)[O-])O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3. It is a conjugate base of a montbretin A.
The molecule CNC(=NC)NCCC[C@@H](C(=O)[O-])[NH3+] is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine.
The molecule C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO is A benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by an amino group. Its functional parent is riboflavin . It is a conjugate acid of 8-amino-8-demethylriboflavin(1-) . It is also related to or classified as tetrol , aromatic amine , benzopteridine , primary amino compound .
The molecule CC(=O)CCCC(O)=O CC(=O)CCCC(O)=O is A medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has the role of bacterial xenobiotic metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of 5-oxohexanoate .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as 5-oxo monocarboxylic acid , straight-chain fatty acid , oxo fatty acid .
The molecule OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O is the furanose form of D-ribose 5-phosphate. Its functional parent is D-ribofuranose . It is a conjugate acid of D-ribofuranose 5-phosphate(2-) . It is also related to or classified as D-ribose 5-phosphate .
The molecule CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C)CCSC)CC2=CC=C(C=C2)O)CCCN=C(N)N)C(C)C)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)[C@@H](C)O is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as an antifungal agent and a bacterial metabolite.
The molecule C[C@@H](C1=CC=CC=C1)N is the (S)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1S)-1-phenylethanaminium. It is an enantiomer of a (1R)-1-phenylethanamine.
The molecule C1C(C2=C(C(=O)C(=O)C(=C2)CC(C(=O)O)N)NC1C(=O)O)C(=O)O is a tricarboxylic acid, an organic heterobicyclic compound and a member of orthoquinones. It is a conjugate acid of a 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate.
The molecule IC(I)=CC(OCC)=O IC(I)=CC(OCC)=O is Ethyl 3,3-diiodoacrylate. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .
The molecule C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .