Structure Database (LMSD)

Systematic Name
3α,12α-Dihydroxy-5β-cholestan-7-one
Synonyms
LM ID
LMST04030136
Formula
C27H46O3
Exact Mass
Calculate m/z
418.344695
Sum Composition
ST 27:1;O3
Status
Curated
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)
QPBQHJHJWKEDIJ-VXDUQTSPSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-22,24-25,28,30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,24+,25+,26+,27-/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)CCCC(C)C)CC[C@@]4([H])[C@]3([H])C(=O)C[C@]2([H])C[C@H](O)C1

Other Databases

LIPIDBANK ID
BBA0465
PubChem CID
5284289

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 449.95
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.19
Molar Refractivity 121.88

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Created at
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Updated at
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