Structure Database (LMSD)

O H H HO OH OH H OH H H H OH
Systematic Name
3α,7α,12α,24-tetrahydroxy-24-methyl-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04040001
Formula
C28H48O6
Exact Mass
Calculate m/z
480.34509
Sum Composition
ST 28:1;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C28 bile acids, alcohols, and derivatives [ST0404]

String Representations

InChiKey (Click to copy)
PEVHLEZBURCOSE-DGLLXQCUSA-N
InChi (Click to copy)
InChI=1S/C28H48O6/c1-15(8-11-27(4,34)16(2)25(32)33)19-6-7-20-24-21(14-23(31)28(19,20)5)26(3)10-9-18(29)12-17(26)13-22(24)30/h15-24,29-31,34H,6-14H2,1-5H3,(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27?,28-/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)CCC(O)(C)C(C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bufo japonicus formosus (#400544)
Amphibia (#8292)
The minor bile acids of the toad, Bufo vulgaris formosus.,
J Lipid Res, 1983
Pubmed ID: 6655364

Other Databases

CHEBI ID
166745
LIPIDBANK ID
BBA0358
PubChem CID
5284295

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 493.62
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.98
Molar Refractivity 131.87

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Created at
-
Updated at
31st May 2022