Structure Database (LMSD)

Common Name
Squalene
Systematic Name
Squalene
Synonyms
LM ID
LMPR0106010002
Status
Active
Exact Mass
Calculate m/z
410.39125
Formula
C30H50
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
YYGNTYWPHWGJRM-AAJYLUCBSA-N
InChi (Click to copy)
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
SMILES (Click to copy)
C(C)(CCC=C(C)C)=CCC/C(/C)=C/CCC=C(C)CCC=C(C)CCC=C(C)C

References

Other Databases

Wikipedia
Squalene
KEGG ID
C00751
HMDB ID
HMDB00256
CHEBI ID
15440
PubChem CID
5280370
SwissLipids ID
SLM:000000309
Cayman ID
27058

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 511.72
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 10.60
Molar Refractivity 140.06

Reactions

Filter by species:
ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Reactions graph legend

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Created at
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Updated at
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