LMST03020217
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0     0  0            999 V2000
    7.9546    6.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    8.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    9.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215   10.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215   11.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075   11.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546    8.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075   12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215   13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352   12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352   11.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6628   11.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6628   12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7559    8.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   14.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8897   14.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4800   14.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110   14.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421   14.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6730   14.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4041   14.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6730   13.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7559    6.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352   10.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5504   13.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   15.0271    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  2  0  0  0  0
 20 21  1  6  0  0  0
  1 28  1  1  0  0  0
 14 29  1  6  0  0  0
 17 30  1  6  0  0  0
 20 31  1  1  0  0  0
M  END
> <LM_ID>
LMST03020217

> <COMMON_NAME>
1alpha-hydroxy-3-deoxyvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S)-9,10-seco-5,7,10(19)-cholestatrien-1-ol

> <FORMULA>
C27H44O

> <MASS>
384.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-3-deoxycholecalciferol

> <INCHI_KEY>
QQBZCLIYDXEZBI-PWMYWQCASA-N

> <INCHI>
InChI=1S/C27H44O/c1-19(2)9-6-10-20(3)24-16-17-25-23(12-8-18-27(24,25)5)15-14-22-11-7-13-26(28)21(22)4/h14-15,19-20,24-26,28H,4,6-13,16-18H2,1-3,5H3/b22-14-,23-15+/t20-,24-,25+,26+,27-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(C)C)/CCC1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283709

> <LIPIDBANK_ID>
VVD0236

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
4370422

$$$$