Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,7α,12α,22,26-pentol
Synonyms
LM ID
LMST04030091
Formula
C27H48O5
Exact Mass
Calculate m/z
452.350175
Sum Composition
ST 27:0;O5
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)
DNMOMLRFWQIHJP-ANCCEJGHSA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-15(14-28)5-8-22(30)16(2)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15?,16-,17-,18+,19+,20-,21-,22?,23+,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C(O)CCC(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

LIPIDBANK ID
BBA0417
PubChem CID
5284254

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 470.17
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 4.78
Molar Refractivity 127.20

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Updated at
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