LMST03020418
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
    9.3817    6.8765    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
    7.5947    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    7.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    8.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255   10.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633   11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3817    7.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633   12.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255   12.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877   12.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877   11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   12.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0499   12.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877   13.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877   10.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   13.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0499   13.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119   14.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0499   14.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0883   14.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7741   13.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   14.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4985   13.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3606   14.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4985   12.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    9.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6261    9.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    9.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    8.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   10.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3606   13.4082    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 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
 15 16  1  0  0  0  0
  1  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 16 19  1  6  0  0  0
 16 20  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 20 23  1  6  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 26 28  1  0  0  0  0
  3 29  1  6  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  4  1  0  0  0  0
 30  6  1  6  0  0  0
 30 34  1  1  0  0  0
 26 35  1  0  0  0  0
M  END
> <LM_ID>
LMST03020418

> <COMMON_NAME>
(6R)-6,19-ethano-25-hydroxy-6,19-dihydrovitamin D3

> <SYSTEMATIC_NAME>
(7E)-(3S,6R)-6,19-ethano-9,10-seco-5(10),7-cholestadiene-3,25-diol

> <FORMULA>
C29H48O2

> <MASS>
428.37

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(6R)-6,19-ethano-25-hydroxy-6,19-dihydrocholecalciferol

> <INCHI_KEY>
LINJBFBUJRZVBQ-LKELMDFISA-N

> <INCHI>
InChI=1S/C29H48O2/c1-20(9-7-17-28(2,3)31)25-15-16-26-22(11-8-18-29(25,26)4)19-21-10-5-13-24-23(21)12-6-14-27(24)30/h19-21,25-27,30-31H,5-18H2,1-4H3/b22-19+/t20-,21-,25-,26+,27+,29-/m1/s1

> <SMILES>
C1CC2[C@@]([H])(/C=C3/[C@]4([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]4(C)CCC/3)CCCC=2[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547525

> <LIPIDBANK_ID>
VVD0508

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
2993611

$$$$