Structure Database (LMSD)

Systematic Name
Cholestane-3α,7α,12α,24R,25-pentol
Synonyms
LM ID
LMST04030177
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)
NHPWQASMMFUHIZ-FLRZZQOPSA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@]([H])(C)CC[C@@H](O)C(O)(C)C)CC[C@@]21[H]

Other Databases

HMDB ID
HMDB02208
PubChem CID
13887009

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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Created at
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Updated at
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