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
Formula
C30H50O2
Exact Mass
Calculate m/z
442.381081
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]

References

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

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

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

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Updated at
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