3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid

3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid

Common Name: 3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid

Synonyms: 3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid

CAS Registry Number:

InChI: InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t20-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,38-,39-,40+,41+,42+/m0/s1

InChIKey: InChIKey=MSSGJMKZJDPGIJ-UHGIRWQDSA-N

Formula: C42H64O16

Molecular Weight: 824.949595

Exact Mass: 824.419436

NMR Solvent: C5D5N

MHz:

Calibration:

NMR references: 13C - Jia, Z.H., Koike, K., Kudo, M., Li, H.Y., Nikaido, T. Phytochemistry (1998) 48, 529-36

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)

Carbon NMR Peaks

Position PPM
1 (CH2) 38.1
2 (CH2) 24.9
3 (CH) 83.4
4 (C) 55.1
5 (CH) 48.3
6 (CH2) 20.4
7 (CH2) 32.8
8 (C) 40.1
9 (CH) 47
10 (C) 36.3
11 (CH2) 23.7
12 (CH) 122.1
13 (C) 145.2
14 (C) 42.1
15 (CH2) 36.2
16 (CH) 74.7
17 (C) 48.8
18 (CH) 41.4
19 (CH2) 47.2
20 (C) 31.1
21 (CH2) 36.1
22 (CH2) 32.9
23 (CH) 209.3
24 (CH3) 10.9
25 (CH3) 15.7
26 (CH3) 17.4
27 (CH3) 27.2
28 (C) 179.9
29 (CH3) 33.3
30 (CH3) 24.7
1' (CH) 103.4
2' (CH) 82.5
3' (CH) 77.5
4' (CH) 72.9
5' (CH) 77.1
6' (C) 172.6
1'' (CH) 106.3
2'' (CH) 74.5
3'' (CH) 74.8
4'' (CH) 70.2
5'' (CH) 77.7
6'' (CH2) 62.1