Structure Database (LMSD)

H HO OH H H H H H H O
Systematic Name
3α,7α-Dihydroxy-5β-cholan-24-al
Synonyms
LM ID
LMST04010315
Formula
C24H40O3
Exact Mass
Calculate m/z
376.297745
Sum Composition
ST 24:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
MVDXXAZAAXGQPZ-CBHFXPLJSA-N
InChi (Click to copy)
InChI=1S/C24H40O3/c1-15(5-4-12-25)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(26)13-16(23)14-21(22)27/h12,15-22,26-27H,4-11,13-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=O)[H])CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

LIPIDBANK ID
BBA0491
PubChem CID
44263353

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 398.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.16
Molar Refractivity 108.10

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Created at
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Updated at
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