LMST03020583
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    9.3535    6.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855    6.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    8.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3225    9.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3225   10.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694   11.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3535    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694   12.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3225   12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753   12.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753   11.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8815   11.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8815   12.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286   12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753   13.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753   10.6889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286   13.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8814   14.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345   13.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5873   14.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4403   13.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2933   14.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4403   12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286   14.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0772   14.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2933   13.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   13.6618    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  2  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
 14 19  1  6  0  0  0
 17 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  6  0  0  0
 10 29  2  0  0  0  0
  3 30  1  6  0  0  0
  1 31  1  1  0  0  0
 24 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <LM_ID>
LMST03020583

> <COMMON_NAME>
(20S)-20-cyclopropyl-1alpha,25-dihydroxy-16,17-didehydro-21-norvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E,)-(1S,3R,20S)-20-cyclopropyl-21-nor-9,10-seco-5,7,10(19),16-cholestatetraene-1,3,25-triol

> <FORMULA>
C29H44O3

> <MASS>
440.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(20S)-20-cyclopropyl-1alpha,25-dihydroxy-16,17-didehydro-21-norcholecalciferol

> <INCHI_KEY>
NKJZKFRFSNXWSK-MLFNEEQLSA-N

> <INCHI>
InChI=1S/C29H44O3/c1-19-22(17-23(30)18-27(19)31)12-11-21-7-5-16-29(4)25(21)13-14-26(29)24(20-9-10-20)8-6-15-28(2,3)32/h11-12,14,20,23-25,27,30-32H,1,5-10,13,15-18H2,2-4H3/b21-11+,22-12-/t23-,24+,25+,27+,29+/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC=C([C@@](C4CC4)([H])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>
9547678

> <LIPIDBANK_ID>
VVD0684

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$