Structure Database (LMSD)

OH HO OH H O OH H H H H
Systematic Name
3α,7α,12β-Trihydroxy-5β-chol-9(11)-en-24-oic Acid
Synonyms
LM ID
LMST04010403
Formula
C24H38O5
Exact Mass
Calculate m/z
406.271925
Sum Composition
ST 24:2;O5
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)
MLERECQLXZEBRY-DVOCEFGKSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h12-17,19-20,22,25-27H,4-11H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,19-,20-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=C[C@@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

LIPIDBANK ID
BBA0687
PubChem CID
5284147

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 412.99
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 111.55

Admin

Created at
-
Updated at
-