LMST03020233
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0     0  0            999 V2000
    9.4394    6.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    6.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    8.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    8.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    9.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   10.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   11.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   11.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4394    8.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   12.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   13.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236   12.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236   11.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1590   11.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1590   12.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2413   13.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236   13.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2413   14.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3784   14.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9755   14.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7097   14.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4437   14.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1778   14.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9120   14.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1778   13.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2441    6.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236   11.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0461   13.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2413   15.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    8.4379    0.0000 C   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 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 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
 24 26  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
 19 20  1  6  0  0  0
  1 27  1  1  0  0  0
  3 28  1  6  0  0  0
 14 29  1  6  0  0  0
 17 30  1  6  0  0  0
 19 31  1  1  0  0  0
  4 32  2  0  0  0  0
M  END
> <LM_ID>
LMST03020233

> <COMMON_NAME>
(5E)-1alpha-hydroxyvitamin D3

> <SYSTEMATIC_NAME>
(5E,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

> <FORMULA>
C27H44O2

> <MASS>
400.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(5E)-1alpha-hydroxycholecalciferol

> <INCHI_KEY>
OFHCOWSQAMBJIW-AOSUDXALSA-N

> <INCHI>
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1

> <SMILES>
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(C)C)/C(=C)[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283718

> <LIPIDBANK_ID>
VVD0260

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$