Structure Database (LMSD)

Common Name
Homohyodeoxycholic acid
Systematic Name
24-homo-3α,6α-dihydroxy-5β-cholan-25-oic acid
Synonyms
LM ID
LMST04070036
Formula
C25H42O4
Exact Mass
Calculate m/z
406.30831
Sum Composition
ST 25:1;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C25 bile acids, alcohols, and derivatives [ST0407]

String Representations

InChiKey (Click to copy)
XWAJPWYWLZPCBU-QWXHOCAMSA-N
InChi (Click to copy)
InChI=1S/C25H42O4/c1-15(5-4-6-23(28)29)18-7-8-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16-,17+,18-,19+,20+,21+,22+,24-,25-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(=O)O)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@]2([H])C[C@H](O)C1

Other Databases

PubChem CID
118701756

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 424.14
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.44
Molar Refractivity 114.29

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Updated at
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