Structure database (LMSD)

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LM IDLMPR0106010032
Common Name2-hydroperoxy-squalene
Systematic Name2-hydroperoxy-2,6,10,15,19,23-hexamethyltetracosa-3E,6E,10E,14E,18E,22-hexaene
Synonyms2-OOH-SQ
Exact Mass
442.3811 (neutral)    Calculate m/z:
FormulaC30H50O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Acyclic triterpenoids [PR010601]
PubChem CID52929827
InChIKeyKUAXEKROXMPHEM-UNXIFHAYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O2/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-2
9(6)23-14-24-30(7,8)32-31/h14-17,21-22,24,31H,9-13,18-20,23H2,1-8H3/b24-14+,26-1
6+,27-17+,28-21+,29-22+
SMILESC(/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
StatusActive
Referencesgamma-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
Calculated physicochemical properties (?):
 Heavy Atoms32Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
529.30Topological Polar
Surface Area
29.46Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP10.53Molar
Refractivity
143.32