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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H48O11
Molecular Weight 584.6955
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CHOLIC ACID 3-O-GLUCURONIDE

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](O)[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=RBLDVEUUCHVWMW-SXYQVCRBSA-N
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H48O11
Molecular Weight 584.6955
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 16
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:13:06 GMT 2023
Edited
by admin
on Sat Dec 16 15:13:06 GMT 2023
Record UNII
EBS4S6OAM3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CHOLIC ACID 3-O-GLUCURONIDE
Common Name English
CHOLIC ACID GLUCURONIDE
Common Name English
(3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-23-CARBOXY-7,12-DIHYDROXY-24-NORCHOLAN-3-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-23-CARBOXY-7,12-DIHYDROXY-24-NORCHOLAN-3-YL
Systematic Name English
Code System Code Type Description
CAS
76060-22-5
Created by admin on Sat Dec 16 15:13:07 GMT 2023 , Edited by admin on Sat Dec 16 15:13:07 GMT 2023
PRIMARY
EPA CompTox
DTXSID601124308
Created by admin on Sat Dec 16 15:13:07 GMT 2023 , Edited by admin on Sat Dec 16 15:13:07 GMT 2023
PRIMARY
FDA UNII
EBS4S6OAM3
Created by admin on Sat Dec 16 15:13:07 GMT 2023 , Edited by admin on Sat Dec 16 15:13:07 GMT 2023
PRIMARY
PUBCHEM
21252309
Created by admin on Sat Dec 16 15:13:07 GMT 2023 , Edited by admin on Sat Dec 16 15:13:07 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE