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Details

Stereochemistry ABSOLUTE
Molecular Formula C42H64O15
Molecular Weight 808.9486
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 19
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of LICORICESAPONIN B2

SMILES

[H][C@@]7(O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C5[C@]6([H])C[C@](C)(CC[C@]6(C)CC[C@@]45C)C(O)=O)C2(C)C)C(O)=O)O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O

InChI

InChIKey=BCNKILSUUHWRTG-JVHDORQOSA-N
InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t20-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1

HIDE SMILES / InChI

Molecular Formula C42H64O15
Molecular Weight 808.9486
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 19 / 19
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:14:34 GMT 2023
Edited
by admin
on Sat Dec 16 08:14:34 GMT 2023
Record UNII
KDK5Z8X5JE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
LICORICESAPONIN B2
Common Name English
SAPONIN B2, FROM LICORICE
Common Name English
LICORICE-SAPONIN B2
Common Name English
(2S,3S,4S,5R,6R)-6-((2R,3R,4S,5S,6S)-2-(((3S,4AR,6AR,6BS,8AS,11S,12AR,14AR,14BR)-11-CARBOXY-4,4,6A,6B,8A,11,14B-HEPTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL)OXY)-6-CARBOXY-4,5-DIHYDROXYOXAN-3-YL)OXY-3,4,5-TRIHYDROXYOXANE-2-CAR
Systematic Name English
11-DEOXOGLYCYRRHIZIN
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.)-20-CARBOXY-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-
Systematic Name English
Code System Code Type Description
FDA UNII
KDK5Z8X5JE
Created by admin on Sat Dec 16 08:14:34 GMT 2023 , Edited by admin on Sat Dec 16 08:14:34 GMT 2023
PRIMARY
PUBCHEM
13457500
Created by admin on Sat Dec 16 08:14:34 GMT 2023 , Edited by admin on Sat Dec 16 08:14:34 GMT 2023
PRIMARY
EPA CompTox
DTXSID501315950
Created by admin on Sat Dec 16 08:14:34 GMT 2023 , Edited by admin on Sat Dec 16 08:14:34 GMT 2023
PRIMARY
CAS
118536-86-0
Created by admin on Sat Dec 16 08:14:34 GMT 2023 , Edited by admin on Sat Dec 16 08:14:34 GMT 2023
PRIMARY