LMST03010017
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.1507    5.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    5.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    6.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    6.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    7.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253    7.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253    8.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    9.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507    6.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    9.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   10.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253    9.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253    9.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253    9.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253    9.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   10.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   10.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   10.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252   11.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9252   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6252   11.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3251   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0251   11.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3251   10.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   11.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7446   11.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6252   12.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506    5.0147    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  2  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  1  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
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  6  0  0  0
 23 29  1  6  0  0  0
  4 30  1  0  0  0  0
  1 31  1  1  0  0  0
M  END
> <LM_ID>
LMST03010017

> <COMMON_NAME>
isotachysterol2

> <SYSTEMATIC_NAME>
(6E,22E)-(3S)-9,10-seco-5(10),6,8(14),22-ergostatetraen-3-ol

> <FORMULA>
C28H44O

> <MASS>
396.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D2 and derivatives [ST0301]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WHIQZYTVWTZJNO-GMPZOFGBSA-N

> <INCHI>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,28+/m0/s1

> <SMILES>
[C@@H]1(O)CC(/C=C/C2=C3CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]3(C)CCC2)=C(C)CC1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547231

> <LIPIDBANK_ID>
VVD0355

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$