Structure Database (LMSD)

Common Name
Latimerol
Systematic Name
5α-Cholestane-3β,7α,12α,26,27-pentol
Synonyms
LM ID
LMST04030009
Status
Active
Exact Mass
Calculate m/z
452.350175
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)
JNMALBXXJSWZQY-CDVBXDGBSA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/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(CO)CO)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
Latimeria chalumnae (#7897)
Bile salts of the coelacanth, Latimeria chalumnae.,
J Lipid Res, 1984
Pubmed ID: 6530590

Other Databases

LIPIDBANK ID
BBA0311
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 470.17
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 4.78
Molar Refractivity 127.20

Admin

Created at
-
Updated at
4th Feb 2021