Structure Database (LMSD)

OH O
Common Name
3-hydroperoxy-squalene
Systematic Name
3-hydroperoxy-2,6,10,15,19,23-hexamethyltetracosa-1,6E,10E,14E,18E,22-hexaene
Synonyms
  • 3-OOH-SQ
LM ID
LMPR0106010034
Formula
C30H50O2
Exact Mass
Calculate m/z
442.38108
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XMLAZCBUWYLLMV-RLROCYJYSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-24(2)14-11-17-28(7)20-12-18-26(5)15-9-10-16-27(6)19-13-21-29(8)22-23-30(32-31)25(3)4/h14-16,20-21,30-31H,3,9-13,17-19,22-23H2,1-2,4-8H3/b26-15+,27-16+,28-20+,29-21+
SMILES (Click to copy)
C(/CC/C=C(\C)/CC/C=C(\C)/CCC(OO)C(=C)C)=C(/C)\CC/C=C(\C)/CC/C=C(\C)/C

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

Other Databases

PubChem CID
52929829

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
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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