Structure Database (LMSD)

Common Name
Squalen-1-ol
Systematic Name
Squalen-1-ol
Synonyms
LM ID
LMPR0106010039
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Acyclic triterpenoids [PR010601]

References

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

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

Other Databases

PubChem CID
14081792

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