Structure Database (LMSD)

Common Name
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
Systematic Name
(25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-al
Synonyms
LM ID
LMST04030161
Formula
C27H46O4
Exact Mass
Calculate m/z
434.33961
Sum Composition
ST 27:1;O4
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]

String Representations

InChiKey (Click to copy)
USFJGINJGUIFSY-IUFSEJPUSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@H](O)CC[C@]2(C)[C@]3(C[C@H](O)[C@@]4([C@](CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]12[H])([C@H](C)CCC[C@@H](C)C=O)[H])C)[H]

Other Databases

CHEBI ID
48940
PubChem CID
24771792
SwissLipids ID
SLM:000000430

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 458.74
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.45
Molar Refractivity 123.78

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Created at
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Updated at
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