Structure Database (LMSD)

Systematic Name
3α,7α,12α,24-tetrahydroxy-24-methyl-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04040001
Status
Active
Exact Mass
Calculate m/z
480.34509
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
LIPIDBANK ID
BBA0358
PubChem CID

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