LMPR0106010070
  LIPID_MAPS_STRUCTURE_DATABASE

 34 34  0     0  0            999 V2000
    2.2922   -4.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -5.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -3.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -5.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -3.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2205   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0865   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9525   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6846   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4166   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2827   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1487   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0147   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8807   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7468   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8807   -7.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4166   -7.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9525   -7.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -7.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  7 10  1  0     0  0
  8 11  1  0     0  0
  3 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 28 30  1  0     0  0
 24 31  1  0     0  0
 20 32  1  0     0  0
 15 33  1  0     0  0
  3 34  1  0     0  0
M  END
> <LM_ID>
LMPR0106010070

> <COMMON_NAME>
Squalene hydroperoxy-monocyclic peroxide

> <SYSTEMATIC_NAME>
6-(2-hydroperoxypropan-2-yl)-3-methyl-3-((1E,4E,8E,12E)-4,9,13,17-tetramethyloctadeca-1,4,8,12,16-pentaen-1-yl)-1,2-dioxane

> <FORMULA>
C30H50O4

> <MASS>
474.37

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C30 isoprenoids (triterpenes) [PR0106]

> <CLASS_LEVEL4>
Acyclic triterpenoids [PR010601]

> <SYNONYMS>
Squalene cyclic peroxide;  2-OOH-3-(1,2-dioxane)-SQ

> <INCHI_KEY>
VLGOAEMNJVXLAT-NHSSLAPNSA-N

> <INCHI>
InChI=1S/C30H50O4/c1-24(2)14-11-17-27(5)19-12-18-25(3)15-9-10-16-26(4)20-13-22-30(8)23-21-28(32-34-30)29(6,7)33-31/h13-16,19,22,28,31H,9-12,17-18,20-21,23H2,1-8H3/b22-13+,25-15+,26-16+,27-19+

> <SMILES>
O1C(C(C)(C)OO)CCC(C)(/C=C/C/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171121150

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
34829631

$$$$