LMST01031174
  LIPID_MAPS_STRUCTURE_DATABASE

 34 38  0     0  0            999 V2000
    8.4608    8.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    7.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    6.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4193    6.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3778    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365    6.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365    7.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3778    8.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4193    7.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3778    9.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   10.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    9.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    8.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2117    8.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2117    9.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2533   10.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947   10.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4193    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2533   11.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3520   11.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0201   11.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7868   11.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5537   11.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3202   11.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0871   11.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3202   10.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8741   10.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2533   12.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    6.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5520   12.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    7.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    7.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  1  1  0  0  0
 20 21  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  1  0  0  0
  3 30  1  1  0  0  0
 24 31  1  6  0  0  0
 14 32  1  6  0  0  0
  8 33  1  6     0  0
  5 34  1  6     0  0
 34 33  1  0     0  0
M  END
> <LM_ID>
LMST01031174

> <COMMON_NAME>
9,11-dehydroergosterol peroxide

> <SYSTEMATIC_NAME>
5alpha,8alpha-Epidioxyergosta-6,9(11),22E-trien-3beta-ol

> <FORMULA>
C28H42O3

> <MASS>
426.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Ergosterols and C24-methyl derivatives [ST0103]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(9(11)-DHEP

> <INCHI_KEY>
FWPYIYVSYQRISA-LEOBWYFPSA-N

> <INCHI>
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1

> <SMILES>
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])[C@@]43OO[C@]2(C=C4)C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:4;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11112737

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
155012

> <CITATION>
16595913

$$$$