Structure Database (LMSD)

Systematic Name
1α-Hydroxy-3-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010258
Formula
Exact Mass
Calculate m/z
390.27701
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
CXKBELIUTOXJMR-ZVTQFMQASA-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)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23-,24+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])CC(=O)C1

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0258
PubChem CID

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 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.97
Molar Refractivity 108.16

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Created at
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Updated at
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