1.0 2010-04-08 22:13:26 UTC 2019-11-26 03:15:32 UTC FDB018000 Gibberellin A1 glucosyl ester Constituent of the seeds of Phaseolus vulgaris (kidney bean). Gibberellin A1 glucosyl ester is found in pulses, yellow wax bean, and green bean. Gibberellin A1 b-D-glucopyranosyl ester Gibberellin A1 glucosyl ester C25H34O11 510.5309 510.21011193 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate 54788-51-1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O InChI=1S/C25H34O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(27)22(2,21(32)36-25)18(25)14(23)19(31)35-20-17(30)16(29)15(28)11(8-26)34-20/h11-18,20,26-30,33H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1 YNUHPGJFLBSPMR-HRHVLVCKSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals C19-gibberellins Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Diterpene lactones Fatty acyl glycosides of mono- and disaccharides Gamma butyrolactones Hexoses Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Tetrahydrofurans 20-norgibberellane diterpenoid Acetal Alcohol Aliphatic heteropolycyclic compound Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Diterpene glycoside Diterpene lactone Diterpenoid Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Gamma butyrolactone Gibberellin Hexose monosaccharide Hydrocarbon derivative Lactone Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Polyol Primary alcohol Secondary alcohol Tertiary alcohol Tetrahydrofuran logp -1.05 ALOGPS logs -1.81 ALOGPS solubility 7.89e+00 g/l ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 12.19 ChemAxon pka_strongest_basic -0.9 ChemAxon iupac (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate ChemAxon average_mass 510.5309 ChemAxon mono_mass 510.21011193 ChemAxon smiles [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O ChemAxon formula C25H34O11 ChemAxon inchi InChI=1S/C25H34O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(27)22(2,21(32)36-25)18(25)14(23)19(31)35-20-17(30)16(29)15(28)11(8-26)34-20/h11-18,20,26-30,33H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1 ChemAxon inchikey YNUHPGJFLBSPMR-HRHVLVCKSA-N ChemAxon polar_surface_area 183.21 ChemAxon refractivity 118.04 ChemAxon polarizability 51.24 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3039769 Specdb::MsMs 3039770 Specdb::MsMs 3039771 Specdb::MsMs 3100764 Specdb::MsMs 3100765 Specdb::MsMs 3100766 Specdb::CMs 172787 Specdb::CMs 172789 Specdb::CMs 172791 Specdb::CMs 172793 Specdb::CMs 172795 Specdb::CMs 280748 Specdb::NmrOneD 27482 Specdb::NmrOneD 27483 Specdb::NmrOneD 27484 Specdb::NmrOneD 27485 Specdb::NmrOneD 27486 Specdb::NmrOneD 27487 Specdb::NmrOneD 27488 Specdb::NmrOneD 27489 Specdb::NmrOneD 27490 Specdb::NmrOneD 27491 Specdb::NmrOneD 27492 Specdb::NmrOneD 27493 Specdb::NmrOneD 27494 Specdb::NmrOneD 27495 Specdb::NmrOneD 27496 Specdb::NmrOneD 27497 Specdb::NmrOneD 27498 Specdb::NmrOneD 27499 Specdb::NmrOneD 27500 Specdb::NmrOneD 27501 HMDB38609 #<Reference:0x000055ce30590ed0> Green bean Type 1 specific Phaseolus vulgaris 3885 Pulses Unknown generic Yellow wax bean Type 1 specific Phaseolus vulgaris 3885