Structure Database (LMSD)

Systematic Name
5β-Cholest-25-ene-3α,7α,12α,23-tetrol
Synonyms
LM ID
LMST04030095
Formula
C27H46O4
Exact Mass
Calculate m/z
434.33961
Sum Composition
ST 27:1;O4
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)
BOFQEAOKHODQKR-UVBCEDGCSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h16-25,28-31H,1,6-14H2,2-5H3/t16-,17+,18-,19?,20-,21+,22+,23-,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)CC(O)CC(C)=C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
187502
LIPIDBANK ID
BBA0421
PubChem CID
5284258

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 458.74
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.45
Molar Refractivity 125.27

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Created at
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Updated at
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