Structure Database (LMSD)

H N H H H H H O OH OH O O OH OH HO OH O O H
Common Name
Glycochenodeoxycholic acid 3-glucuronide
Systematic Name
Synonyms
LM ID
LMST05010048
Formula
C32H51NO11
Exact Mass
Calculate m/z
625.346214
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Glycine conjugates [ST0503]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
ABFZMYIIUREPLL-ASWJIRIHSA-N
InChi (Click to copy)
InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
SMILES (Click to copy)
O([C@H]1C[C@@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O

References

Other Databases

HMDB ID
HMDB02579
CHEBI ID
166729
PubChem CID
44263370

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 600.13
Topological Polar Surface Area 205.15
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 3.80
Molar Refractivity 158.91

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Created at
-
Updated at
1st Apr 2021