Structure Database (LMSD)

Common Name
Nordeoxycholic acid
Systematic Name
24-nor-3α,12α-dihydroxy-5β-cholan-23-oic acid
Synonyms
LM ID
LMST04060020
Status
Active
Exact Mass
Calculate m/z
378.27701
Formula
C23H38O4
Abbrev
ST 23:1;O4
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)
PLRQOCVIINWCFA-AHFDLSHQSA-N
InChi (Click to copy)
InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=O)O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
139132
PubChem CID
193905
Cayman ID
30837

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 389.54
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.66
Molar Refractivity 105.05

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Created at
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Updated at
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