Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,7α,12α,22,25-pentol
Synonyms
LM ID
LMST04030032
Formula
C27H48O5
Exact Mass
Calculate m/z
452.350175
Sum Composition
ST 27:0;O5
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)
PPPJDFCEPHGXCD-YGFSCYPHSA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-15(21(29)9-10-25(2,3)32)18-6-7-19-24-20(14-23(31)27(18,19)5)26(4)11-8-17(28)12-16(26)13-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16-,17+,18+,19-,20-,21?,22+,23-,24-,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(O)(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

LIPIDBANK ID
BBA0340
PubChem CID
5284207

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 470.17
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 4.93
Molar Refractivity 127.27

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Updated at
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