Structure Database (LMSD)

Common Name
2-hydroperoxy-squalene
Systematic Name
2-hydroperoxy-2,6,10,15,19,23-hexamethyltetracosa-3E,6E,10E,14E,18E,22-hexaene
Synonyms
  • 2-OOH-SQ
LM ID
LMPR0106010032
Status
Active
Exact Mass
Calculate m/z
442.38108
Formula
C30H50O2
Show lipids differing only in stereochemistry/bond geometry
Download as...
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
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]

String Representations

InChiKey (Click to copy)
KUAXEKROXMPHEM-UNXIFHAYSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7,8)32-31/h14-17,21-22,24,31H,9-13,18-20,23H2,1-8H3/b24-14+,26-16+,27-17+,28-21+,29-22+
SMILES (Click to copy)
C(/CC/C=C(\C)/CC/C=C(\C)/C/C=C/C(C)(OO)C)=C(/C)\CC/C=C(\C)/CC/C=C(\C)/C

References

Reference
gamma-Tocotrienol Reduces Squalene Hydroperoxide-Induced
Inflammatory Responses in HaCaT Keratinocytes
Kiyotaka Nakagawa,Akira Shibata,Toru Maruko,
Phumon Sookwong,Tsuyoshi Tsuduki,Kayoko Kawakami,
Hiroshi Nishida,Teruo Miyazawa
Lipids (2010) 45:833-841

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
gamma-Tocotrienol reduces squalene hydroperoxide-induced inflammatory responses in HaCaT keratinocytes.,
Lipids, 2010
Pubmed ID: 20714817

Other Databases

PubChem CID
52929827

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 529.30
Topological Polar Surface Area 29.46
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.53
Molar Refractivity 143.32

Admin

Created at
-
Updated at
-