Structure Database (LMSD)

Common Name
5alpha-Dermophol
Systematic Name
5α-Cholestane-3α,7α,12α,25,26,27-hexol
Synonyms
LM ID
LMST04030006
Status
Active
Exact Mass
Calculate m/z
468.34509
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)
HPLSPEXKVCTFLL-WBDPMGSVSA-N
InChi (Click to copy)
InChI=1S/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,20)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3/t16-,17-,18-,19-,20+,21+,22-,23+,24+,25+,26-/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)(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
Dermophis mexicanus (#118251)
Amphibia (#8292)
New bile alcohols, 5α- and 5β-dermophols from amphibians,
Tetrahedron Letts, 1977

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0308
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 478.96
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 6
logP 4.19
Molar Refractivity 129.17

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Created at
-
Updated at
9th May 2022