U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C36H54O11
Molecular Weight 662.8074
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of QUILLAJASAPONIN

SMILES

[H][C@@]6(O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]34C)C(O)=O)[C@]1(C)C=O)O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O

InChI

InChIKey=PIGTXFOGKFOFTO-FVFWYJKVSA-N
InChI=1S/C36H54O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)/t19-,20+,21+,22+,23-,24-,25-,26+,27-,29+,32-,33-,34+,35+,36+/m0/s1

HIDE SMILES / InChI

Molecular Formula C36H54O11
Molecular Weight 662.8074
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 15
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:33:17 GMT 2023
Edited
by admin
on Sat Dec 16 16:33:17 GMT 2023
Record UNII
69V6789ZRU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
QUILLAJASAPONIN
Common Name English
QUILLAJANIN S
Common Name English
QUILLAIC ACID 3-O-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.ALPHA.)-17-CARBOXY-16-HYDROXY-23-OXO-28-NOROLEAN-12-EN-3-YL-
Systematic Name English
(3.BETA.,4.ALPHA.,16.ALPHA.)-17-CARBOXY-16-HYDROXY-23-OXO-28-NOROLEAN-12-EN-3-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
KIRAYANIN
Common Name English
Code System Code Type Description
CAS
1393-03-9
Created by admin on Sat Dec 16 16:33:17 GMT 2023 , Edited by admin on Sat Dec 16 16:33:17 GMT 2023
PRIMARY
EPA CompTox
DTXSID50930429
Created by admin on Sat Dec 16 16:33:17 GMT 2023 , Edited by admin on Sat Dec 16 16:33:17 GMT 2023
PRIMARY
PUBCHEM
21599876
Created by admin on Sat Dec 16 16:33:17 GMT 2023 , Edited by admin on Sat Dec 16 16:33:17 GMT 2023
PRIMARY
FDA UNII
69V6789ZRU
Created by admin on Sat Dec 16 16:33:17 GMT 2023 , Edited by admin on Sat Dec 16 16:33:17 GMT 2023
PRIMARY