PubChemLite - Glycyrrhizic acid (C42H62O16)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O

InChI

InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1

InChIKey

LPLVUJXQOOQHMX-QWBHMCJMSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

CID 3495
CID 14982
CID 62074
CID 128229
CID 158471
CID 174707
CID 656656
CID 656852
CID 5351452
CID 5460305
CID 9897518
CID 11722041
CID 15786348
CID 16213698
CID 16395512
CID 23673664
CID 23685789
CID 24838409
CID 44260118
CID 44630310
CID 45358013
CID 45358130
CID 46783814
CID 46863906
CID 53312460
CID 66895199
CID 71587482
CID 78202334
CID 92135822
CID 102601886
CID 118984432
CID 121594839
CID 131636620
CID 131954647
CID 134688672
CID 134688809
CID 138394811
CID 138394821
CID 146157114
CID 154572880

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	823.41108	275.1
[M+Na]+	845.39302	271.6
[M+NH4]+	840.43762	273.7
[M+K]+	861.36696	279.4
[M-H]-	821.39652	267.8
[M+Na-2H]-	843.37847	292.5
[M]+	822.40325	272.2
[M]-	822.40435	272.2

Glycyrrhizic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe