Structure Database (LMSD)
Systematic Name
3α,12α-Dihydroxy-5β-chol-8-en-24-oic Acid
Synonyms
LM ID
LMST04010223
Formula
Exact Mass
Calculate m/z
390.27701
Sum Composition
Status
Curated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HXPKCTFDRSEFID-UMNDTTGPSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18-19,21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,19+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])C=3CC[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
404.20
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.11
Molar Refractivity
109.72
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Created at
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Updated at
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