Structure Database (LMSD)

Common Name
Dinor-beta-muricholic acid
Systematic Name
24-dinor-3α,6β,7β-trihydroxy-5β-cholan-22-oic acid
Synonyms
LM ID
LMST04050013
Formula
C22H36O5
Exact Mass
Calculate m/z
380.256275
Sum Composition
ST 22:1;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C22 bile acids, alcohols, and derivatives [ST0405]

String Representations

InChiKey (Click to copy)
SNROUEKOYOUQNB-ZLIMJFHOSA-N
InChi (Click to copy)
InChI=1S/C22H36O5/c1-11(20(26)27)13-4-5-14-17-15(7-9-21(13,14)2)22(3)8-6-12(23)10-16(22)18(24)19(17)25/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12+,13+,14-,15-,16-,17-,18-,19+,21+,22+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C(=O)O)CC[C@@]4([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1

Other Databases

PubChem CID
118701761

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 381.03
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.53
Molar Refractivity 102.34

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Created at
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Updated at
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