1.02010-04-08 22:14:04 UTC2019-11-26 03:16:58 UTCFDB018985N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acidConstituent of the seedlings of Vicia faba. N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid is found in pulses.C20H24N2O12484.4108484.132924242(2S)-2-{[1-hydroxy-2-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl)ethylidene]amino}butanedioic acid(2S)-2-{[1-hydroxy-2-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}indol-3-yl)ethylidene]amino}butanedioic acid99694-85-6[H][C@@](CC(O)=O)(NC(=O)CC1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC2=C1C=CC=C2)C(O)=OInChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/t10-,11+,14+,15-,16+,18-,20?/m0/s1ANAVISFXAGVRIA-VSHICFTDSA-Nlogp-1.39logs-2.38solubility2.00e+00 g/llogp-1.3pka_strongest_acidic2.25pka_strongest_basic-3.6iupac(2S)-2-{[1-hydroxy-2-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl)ethylidene]amino}butanedioic acidaverage_mass484.4108mono_mass484.132924242smiles[H][C@@](CC(O)=O)(NC(=O)CC1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC2=C1C=CC=C2)C(O)=OformulaC20H24N2O12inchiInChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/t10-,11+,14+,15-,16+,18-,20?/m0/s1inchikeyANAVISFXAGVRIA-VSHICFTDSA-Npolar_surface_area239.16refractivity108.69polarizability43.44rotatable_bond_count9acceptor_count14donor_count8physiological_charge-2formal_charge0Specdb::MsMs51030Specdb::MsMs51031Specdb::MsMs51032Specdb::MsMs130881Specdb::MsMs130882Specdb::MsMs130883HMDB39409#<Reference:0x000055567563a210>PulsesUnknowngeneric