Structure Database (LMSD)

Systematic Name
3α,7α,12α-trihydroxy-27-carboxymethyl-5β-cholestan-26-oic acid
Synonyms
  • 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid
LM ID
LMST04080001
Status
Active
Exact Mass
Calculate m/z
508.340005
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)
CQHKNYMWDYUNDN-WDNAKNDTSA-N
InChi (Click to copy)
InChI=1S/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@](CCCC(C(O)=O)CCC(O)=O)([H])C)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
Homo sapiens (#9606)
Mammalia (#40674)
Structure of the side chain of the C29 dicarboxylic bile acid occurring in infants with coprostanic acidemia.,
J Lipid Res, 1982
Pubmed ID: 7077159

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0394
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 517.07
Topological Polar Surface Area 135.29
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 5.18
Molar Refractivity 136.55

Admin

Created at
-
Updated at
-