Structure Database (LMSD)

Common Name
Cholestenoic acid
Systematic Name
3β-Hydroxycholest-5-en-25R-26-oic acid
Synonyms
  • 3beta-hydroxy-5-cholestenoic acid
  • hydroxycholestenoic acid
LM ID
LMST04030072
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
Sum Composition
ST 27:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
WVXOMPRLWLXFAP-KQOPCUSDSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@]([H])(C)C(O)=O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
86378
LIPIDBANK ID
BBA0392
PubChem CID
40579073

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 447.31
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.74
Molar Refractivity 121.53

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Created at
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Updated at
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