Structure Database (LMSD)

Common Name
Squalen-1-ol
Systematic Name
Squalen-1-ol
Synonyms
LM ID
LMPR0106010039
Status
Active
Exact Mass
Calculate m/z
426.386165
Formula


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)
KUUFWQLGJNRKBA-MKOBDFFMSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h14-16,20-21,23,31H,8-13,17-19,22,24H2,1-7H3/b26-15+,27-16+,28-20+,29-21+,30-23-
SMILES (Click to copy)
C/C(/CO)=C/CC/C(=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)/C

References

Reference
A new squalene derivative from Physalis angulata L. (Solanaceae)
Nat Prod Res 2020
DOI: 10.1080/14786419.2020.1844691
PMID: 33222550

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physalis angulata (#113208)
Magnoliopsida (#3398)
A new squalene derivative from Physalis angulata L. (Solanaceae),
Nat Prod Res, 2020
Pubmed ID: 33222550

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 520.51
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 9.86
Molar Refractivity 141.96

Admin

Created at
23rd Nov 2020
Updated at
23rd Nov 2020