LMST03020227
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.1710    5.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    5.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    6.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    6.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    8.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710    6.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    9.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    7.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5861   10.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664   10.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   10.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3795   10.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0861   10.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927   10.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4992   10.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664   11.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784   10.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    5.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    7.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    7.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    8.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321    8.1954    0.0000 H   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
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
  1  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 17  1  6  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  1  0  0  0
 19 27  1  6  0  0  0
  1 28  1  1  0  0  0
  4 29  1  0  0  0  0
  6 30  2  0  0  0  0
  7 31  1  0  0  0  0
 31 30  1  0  0  0  0
 31  5  1  0  0  0  0
  7 32  1  6  0  0  0
 31 33  1  6  0  0  0
M  END
> <LM_ID>
LMST03020227

> <COMMON_NAME>
toxisterol3 E1

> <SYSTEMATIC_NAME>
(3S,6R,9R)-9(10-6)abeo-5(10),7-cholestadien-3-ol

> <FORMULA>
C27H44O

> <MASS>
384.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
XXELXWZVVFMNHA-CDEMVWFCSA-N

> <INCHI>
InChI=1S/C27H44O/c1-17(2)7-6-8-19(4)25-11-12-26-24-16-23(21(24)13-14-27(25,26)5)22-15-20(28)10-9-18(22)3/h16-17,19-21,23,25-26,28H,6-15H2,1-5H3/t19-,20+,21-,23-,25-,26+,27-/m1/s1

> <SMILES>
[C@@H]1(O)CC([C@]2([H])C=C3[C@]4([H])CC[C@@]([C@@](C)([H])CCCC(C)C)([H])[C@@]4(C)CC[C@@]32[H])=C(C)CC1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
173064

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547428

> <LIPIDBANK_ID>
VVD0254

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$