Structure Database (LMSD)

Systematic Name
5-Cholestene-3β,7α,12α,25,26-pentol
Synonyms
LM ID
LMST04030084
Formula
C27H46O5
Exact Mass
Calculate m/z
450.334525
Sum Composition
ST 27:1;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)
LAAPHFOFJAOLPG-LZNJQSEKSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h13,16,18-24,28-32H,5-12,14-15H2,1-4H3/t16-,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)CCCC(O)(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1

Other Databases

CHEBI ID
169758
LIPIDBANK ID
BBA0406
PubChem CID
5284249

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 467.53
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 4.85
Molar Refractivity 127.24

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Created at
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Updated at
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