LMST03020165
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
   10.3342    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2736    6.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2736    7.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    8.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    9.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2736   10.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2128    9.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2128    8.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0918    8.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0918    9.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1524   10.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2128   10.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1524   11.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2690   11.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9039   11.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6554   11.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4071   11.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1585   11.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9101   11.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1585   10.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2128    7.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9763   10.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1524   11.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466    6.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466    8.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3884    8.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303    8.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303    6.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3884    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9495    8.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3884    9.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9587   10.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  3  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
 13 14  1  6  0  0  0
  8 21  1  6  0  0  0
 11 22  1  6  0  0  0
 13 23  1  1  0  0  0
  1 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  6  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <LM_ID>
LMST03020165

> <COMMON_NAME>
25-hydroxy-1-oxo-3-epiprevitamin D3

> <SYSTEMATIC_NAME>
(6Z)-(3S)-3,25-dihydroxy-9,10-seco-5(10),6,8-cholestatrien-1-one

> <FORMULA>
C27H42O3

> <MASS>
414.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
25-hydroxy-1-oxo-3-epiprecholecalciferol

> <INCHI_KEY>
FKHXIOLWTIFLGY-CFOFIPSRSA-N

> <INCHI>
InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-24,28,30H,6-8,12-17H2,1-5H3/b11-10-/t18-,22+,23-,24+,27-/m1/s1

> <SMILES>
C(/C1C[C@H](O)CC(=O)C=1C)=C/C1[C@]2([H])CC[C@@]([H])([C@@]2(C)CCC=1)[C@]([H])(C)CCCC(O)(C)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283690

> <LIPIDBANK_ID>
VVD0183

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$