U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C49H76O19
Molecular Weight 969.1163
Optical Activity UNSPECIFIED
Defined Stereocenters 22 / 22
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of GYMNEMIC ACID XII

SMILES

C\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

InChI

InChIKey=XHFAFTWZPMKJCK-MTYXAMRGSA-N
InChI=1S/C49H76O19/c1-10-22(2)41(62)68-39-38(59)49(21-63-23(3)52)25(17-44(39,4)5)24-11-12-28-45(6)15-14-30(46(7,20-51)27(45)13-16-47(28,8)48(24,9)18-29(49)53)65-43-35(58)36(34(57)37(67-43)40(60)61)66-42-33(56)32(55)31(54)26(19-50)64-42/h10-11,25-39,42-43,50-51,53-59H,12-21H2,1-9H3,(H,60,61)/b22-10+/t25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,42-,43+,45-,46-,47+,48+,49-/m0/s1

HIDE SMILES / InChI

Approval Year