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Details

Stereochemistry ABSOLUTE
Molecular Formula C92H148O46
Molecular Weight 1990.1319
Optical Activity UNSPECIFIED
Defined Stereocenters 52 / 52
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of QS-21B-XYLOSE ISOMER

SMILES

[H][C@@](C[C@H](O)CC(=O)O[C@@]([H])(C[C@H](O)CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C4=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O[C@]8([H])OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@]9([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)C(O)=O)[C@@](C)(C=O)[C@]6([H])CC[C@@]5(C)[C@]4(C)C[C@H]3O)[C@@H]1O[C@]%10([H])O[C@@H](C)[C@H](O[C@]%11([H])OC[C@@H](O)[C@H](O[C@]%12([H])OC[C@@H](O)[C@H](O)[C@H]%12O)[C@H]%11O)[C@@H](O)[C@H]%10O)[C@@H](C)CC)(O[C@@H]%13O[C@@H](CO)[C@H](O)[C@H]%13O)[C@@H](C)CC

InChI

InChIKey=FLYPEKBAWQOZIP-FVRGDCNKSA-N
InChI=1S/C92H148O46/c1-13-35(3)46(126-54(102)25-40(97)24-47(36(4)14-2)127-82-65(113)60(108)49(30-94)128-82)23-39(96)26-55(103)131-72-56(104)37(5)124-84(75(72)136-81-67(115)62(110)70(38(6)125-81)132-80-69(117)71(45(100)33-123-80)133-78-63(111)57(105)43(98)31-121-78)138-86(120)92-22-21-87(7,8)27-42(92)41-15-16-51-88(9)19-18-53(89(10,34-95)50(88)17-20-90(51,11)91(41,12)28-52(92)101)130-85-76(137-83-66(114)61(109)59(107)48(29-93)129-83)73(68(116)74(135-85)77(118)119)134-79-64(112)58(106)44(99)32-122-79/h15,34-40,42-53,56-76,78-85,93-94,96-101,104-117H,13-14,16-33H2,1-12H3,(H,118,119)/t35-,36-,37+,38-,39-,40-,42-,43+,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68-,69+,70-,71-,72-,73-,74-,75+,76+,78-,79-,80-,81-,82+,83-,84-,85+,88-,89-,90+,91+,92+/m0/s1

HIDE SMILES / InChI

Molecular Formula C92H148O46
Molecular Weight 1990.1319
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 52 / 52
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:33:41 GMT 2023
Edited
by admin
on Sat Dec 16 18:33:41 GMT 2023
Record UNII
RXC5BMA37M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
QS-21B-XYLOSE ISOMER
Common Name English
QS-21B-XYL
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.ALPHA.)-16-HYDROXY-23,28-DIOXO-28-((O-.BETA.-D-XYLOPYRANOSYL-(1->3)-O-.BETA.-D-XYLOPYRANOSYL-(1->4)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-3-O-((3S,5S,6S)-5-(((3S,5S,6S)-5-(.ALPHA.-L-ARABINOFURA
Common Name English
SAPONIN QA 21V2
Common Name English
Code System Code Type Description
FDA UNII
RXC5BMA37M
Created by admin on Sat Dec 16 18:33:41 GMT 2023 , Edited by admin on Sat Dec 16 18:33:41 GMT 2023
PRIMARY
CAS
154335-27-0
Created by admin on Sat Dec 16 18:33:41 GMT 2023 , Edited by admin on Sat Dec 16 18:33:41 GMT 2023
PRIMARY
PUBCHEM
155884421
Created by admin on Sat Dec 16 18:33:41 GMT 2023 , Edited by admin on Sat Dec 16 18:33:41 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT