Structure Database (LMSD)

Systematic Name
7-Oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010131
Status
Active
Exact Mass
Calculate m/z
374.282095
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)
ZKGCEXPUCJDWMB-ZRDLOGARSA-N
InChi (Click to copy)
InChI=1S/C24H38O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-19,22H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,22+,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])C(=O)C[C@]2([H])CCC1

References

Other Databases

LIPIDBANK ID
BBA0131
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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