Structure Database (LMSD)

Systematic Name
6-Oxo-5α-cholan-24-oic Acid
Synonyms
LM ID
LMST04010130
Formula
Exact Mass
Calculate m/z
374.282095
Sum Composition
Status
Active


Classification

String Representations

InChiKey (Click to copy)
WIYCLWGXUJWTBW-CTICWCIZSA-N
InChi (Click to copy)
InChI=1S/C24H38O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,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)=O)CC[C@@]4([H])[C@]3([H])CC(=O)[C@@]2([H])CCC1

Other Databases

LIPIDBANK ID
BBA0130
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 395.41
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.72
Molar Refractivity 106.26

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Created at
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Updated at
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