Structure Database (LMSD)

Common Name
Dihomo-omega-muricholic acid
Systematic Name
24-dihomo-3α,6α,7β-trihydroxy-5β-cholan-26-oic acid
Synonyms
LM ID
LMST04020039
Formula
C26H44O5
Exact Mass
Calculate m/z
436.318875
Sum Composition
ST 26:1;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]
C26 bile acids, alcohols, and derivatives [ST0402]

String Representations

InChiKey (Click to copy)
AYIHMMDCOCFTKB-SYCKBGHMSA-N
InChi (Click to copy)
InChI=1S/C26H44O5/c1-15(6-4-5-7-21(28)29)17-8-9-18-22-19(11-13-25(17,18)2)26(3)12-10-16(27)14-20(26)23(30)24(22)31/h15-20,22-24,27,30-31H,4-14H2,1-3H3,(H,28,29)/t15-,16-,17-,18+,19+,20+,22+,23-,24-,25-,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCCC(=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
118701768

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 450.23
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.09
Molar Refractivity 120.81

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Created at
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Updated at
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