Structure Database (LMSD)

Common Name
Nor-alpha-muricholic acid
Systematic Name
24-nor-3α,6β,7α-trihydroxy-5β-cholan-23-oic acid
Synonyms
LM ID
LMST04060025
Status
Active
Exact Mass
Calculate m/z
394.271925
Formula
C23H38O5
Abbrev
ST 23:1;O5
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C23 bile acids, alcohols, and derivatives [ST0406]

String Representations

InChiKey (Click to copy)
MKGBMQFRNGPURO-SAAUVPRISA-N
InChi (Click to copy)
InChI=1S/C23H38O5/c1-12(10-18(25)26)14-4-5-15-19-16(7-9-22(14,15)2)23(3)8-6-13(24)11-17(23)20(27)21(19)28/h12-17,19-21,24,27-28H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14-,15+,16+,17+,19+,20+,21+,22-,23-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=O)O)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
185150
PubChem CID
118701759

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 398.33
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.92
Molar Refractivity 106.96

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Created at
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Updated at
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