LMST03020553
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    9.3604    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    7.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    9.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   10.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3294   10.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3294   11.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604    8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   13.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3294   13.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1844   13.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1844   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950   13.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0398   13.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1844   14.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1844   11.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7898   14.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0398   14.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950   15.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7502   14.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6053   15.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4605   14.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157   15.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4605   13.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0398   15.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   15.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    7.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2155    7.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157   14.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    6.3607    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
  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  6  0  0  0
 17 21  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
 26 25  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 21 29  1  6  0  0  0
  3 30  1  6  0  0  0
  1 31  1  1  0  0  0
 25 32  1  0  0  0  0
  2 33  1  1  0  0  0
M  END
> <LM_ID>
LMST03020553

> <COMMON_NAME>
1alpha,25-dihydroxy-2alpha-methyl-19-norvitamin D3

> <SYSTEMATIC_NAME>
(7E)-(1R,2S,3R)-2-methyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol

> <FORMULA>
C27H46O3

> <MASS>
418.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-2alpha-methyl-19-norcholecalciferol

> <INCHI_KEY>
OZPNRDQPQFOURL-VJPYOZRWSA-N

> <INCHI>
InChI=1S/C27H46O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18-19,22-25,28-30H,6-9,12-17H2,1-5H3/b20-10-,21-11+/t18-,19+,22-,23+,24-,25-,27-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5289548

> <LIPIDBANK_ID>
VVD0654

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
9804706

$$$$