Structure database (LMSD)

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LM IDLMPR0106010033
Common Name11-hydroperoxy-squalene
Systematic Name11-hydroperoxy-10-methylene-2,6,15,19,23-pentamethyltetracosa-2,6E,14E,18E,22-
pentaene
Synonyms11-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 CID52929828
InChIKeyLAGZPEHMEUMDAM-JSFDVHLOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O2/c1-24(2)14-9-16-26(5)18-11-19-28(7)21-13-23-30(32-31)29(8)22-1
2-20-27(6)17-10-15-25(3)4/h14-15,18,20-21,30-31H,8-13,16-17,19,22-23H2,1-7H3/b26
-18+,27-20+,28-21+
SMILESC(/CCC(OO)C(=C)CC/C=C(\C)/CC/C=C(\C)/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 Bonds17
 van der Waals
Molecular Volume
529.30Topological Polar
Surface Area
29.46Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP10.53Molar
Refractivity
143.32