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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H52O10
Molecular Weight 596.7493
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of OBETICHOLIC ACID 3-GLUCURONIDE

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H](C)CCC(O)=O

InChI

InChIKey=LUPCZPBQZKHSGM-QGDCDQHMSA-N
InChI=1S/C32H52O10/c1-5-17-21-14-16(41-30-27(38)25(36)26(37)28(42-30)29(39)40)10-12-32(21,4)20-11-13-31(3)18(15(2)6-9-22(33)34)7-8-19(31)23(20)24(17)35/h15-21,23-28,30,35-38H,5-14H2,1-4H3,(H,33,34)(H,39,40)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25+,26+,27-,28+,30-,31-,32-/m1/s1

HIDE SMILES / InChI

Molecular Formula C32H52O10
Molecular Weight 596.7493
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 16 / 16
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
MX5RXA86QQ
Record Status Validated (UNII)
Record Version