Structure Database (LMSD)

HO HO O OH H H H H H
Systematic Name
3β,19-Dihydroxychol-5-en-24-oic Acid
Synonyms
LM ID
LMST04010404
Formula
C24H38O4
Exact Mass
Calculate m/z
390.27701
Sum Composition
ST 24:2;O4
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)
DRRSNCIMGYJXBW-PABOKLNHSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-15(3-8-22(27)28)19-6-7-20-18-5-4-16-13-17(26)9-12-24(16,14-25)21(18)10-11-23(19,20)2/h4,15,17-21,25-26H,3,5-14H2,1-2H3,(H,27,28)/t15-,17+,18+,19-,20+,21+,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(CO)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
BBA0688
PubChem CID
5284148

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 404.20
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.97
Molar Refractivity 109.65

Admin

Created at
-
Updated at
-