Structure Database (LMSD)

Systematic Name
3β,7α-Dihydroxy-12-oxo-5α-cholan-24-oic Acid
Synonyms
LM ID
LMST04010182
Status
Active
Exact Mass
Calculate m/z
406.271925
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MIHNUBCEFJLAGN-QYWRJKHJSA-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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=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
BBA0182
PubChem CID

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 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 110.06

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Created at
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Updated at
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