LMST03020036
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0     0  0            999 V2000
    9.3358    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5586    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5586    7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    8.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    9.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   10.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   11.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   12.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   12.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621   12.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621   11.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8772   11.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8772   12.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197   12.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621   12.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    8.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    6.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621   10.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197   13.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932    6.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1623   14.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   13.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475   14.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   13.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   14.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   12.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   13.1438    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  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
  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
  3 20  1  6  0  0  0
 14 21  1  6  0  0  0
 17 22  2  0  0  0  0
  1 23  1  1  0  0  0
 24 22  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
 28 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <LM_ID>
LMST03020036

> <COMMON_NAME>
(17Z)-1alpha,25-dihydroxy-17,20-didehydro-21-norvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E,17Z)-(1S,3R)-21-nor-9,10-seco-5,7,10(19),17-cholestatetraene-1,3,25-triol

> <FORMULA>
C26H40O3

> <MASS>
400.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(17Z)-1alpha,25-dihydroxy-17,20-didehydro-21-norcholecalciferol

> <INCHI_KEY>
WAQLIOVKGGWXKO-HYSHXFDISA-N

> <INCHI>
InChI=1S/C26H40O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h9-11,22-24,27-29H,1,5-8,12-17H2,2-4H3/b19-10+,20-11-,21-9-/t22-,23+,24+,26-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547296

> <LIPIDBANK_ID>
VVD0038

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$