1.0 2020-03-10 17:03:14 UTC 2020-05-11 20:27:58 UTC BMDB0096224 BMDB96224 Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] Luteolin 7-O-beta-D-diglucuronide Luteolin-7-O-[beta-glucuronosyl-(1->2)-beta-glucuronide] Luteolin 7-O-b-D-diglucuronide Luteolin 7-O-β-D-diglucuronide Luteolin-7-O-[b-glucuronosyl-(1->2)-b-glucuronide] Luteolin-7-O-[β-glucuronosyl-(1->2)-β-glucuronide] Luteolin 7-O-[b-D-glucuronosyl-(1->2)-b-D-glucuronide] Luteolin 7-O-[β-D-glucuronosyl-(1->2)-β-D-glucuronide] Luteolin-7-O-[b-D-glucuronosyl-(1->2)-b-D-glucuronide] Luteolin-7-O-[β-D-glucuronosyl-(1->2)-β-D-glucuronide] C27H26O18 638.4845 638.111914028 (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 PBBVWJQPAZYQDB-DBFWEQBMSA-N belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. Organic compounds Benzenoids Benzene and substituted derivatives Benzonitriles Benzonitriles Aminopyrimidines and derivatives Aniline and substituted anilines Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Imidolactams Nitriles Organopnictogen compounds Secondary amines Styrenes m-Xylenes Amine Aminopyrimidine Aniline or substituted anilines Aromatic heteromonocyclic compound Azacycle Benzonitrile Carbonitrile Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Imidolactam M-xylene Nitrile Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyrimidine Secondary amine Styrene Xylene Aromatic heteromonocyclic compounds aminopyrimidine nitrile logp 0.93 ALOGPS logs -2.17 ALOGPS logp -1 ChemAxon pka_strongest_acidic 2.6 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 638.4845 ChemAxon mono_mass 638.111914028 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C27H26O18 ChemAxon inchi InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 ChemAxon inchikey PBBVWJQPAZYQDB-DBFWEQBMSA-N ChemAxon polar_surface_area 299.66 ChemAxon refractivity 139.19 ChemAxon polarizability 59.29 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 33873 Specdb::CMs 597347 Specdb::CMs 597348 Specdb::CMs 597349 Specdb::CMs 597350 Specdb::CMs 597351 Specdb::CMs 597352 Specdb::CMs 597353 Specdb::CMs 597354 Specdb::CMs 597355 Specdb::CMs 597356 Specdb::CMs 597357 Specdb::CMs 597358 Specdb::CMs 597359 Specdb::CMs 597360 Specdb::CMs 597361 Specdb::CMs 597362 Specdb::CMs 597363 Specdb::CMs 597364 Specdb::CMs 597365 Specdb::CMs 597366 Specdb::CMs 597367 Specdb::CMs 597368 Specdb::CMs 597369 Specdb::CMs 597370 Specdb::MsMs 887998 Specdb::MsMs 887999 Specdb::MsMs 888000 Specdb::MsMs 929632 Specdb::MsMs 929633 Specdb::MsMs 929634 Specdb::MsMs 3224974 Specdb::MsMs 3224975 Specdb::MsMs 3224976 Specdb::MsMs 3224977 Specdb::MsMs 3224978 Specdb::MsMs 3224979 Specdb::NmrOneD 56912 Specdb::NmrOneD 56913 Specdb::NmrOneD 56914 Specdb::NmrOneD 56915 Specdb::NmrOneD 56916 Specdb::NmrOneD 56917 Specdb::NmrOneD 56918 Specdb::NmrOneD 56919 Specdb::NmrOneD 56920 Specdb::NmrOneD 56921 Specdb::NmrOneD 56922 Specdb::NmrOneD 56923 Specdb::NmrOneD 56924 Specdb::NmrOneD 56925 Specdb::NmrOneD 56926 Specdb::NmrOneD 56927 Specdb::NmrOneD 56928 Specdb::NmrOneD 56929 Specdb::NmrOneD 56930 Specdb::NmrOneD 56931 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB034580 C12632 5282153 60077 C00004288