LMST03020415
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
    9.3611    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    8.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    9.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    9.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301   10.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   11.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3611    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301   12.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   11.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   11.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   12.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   13.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   10.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7914   13.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   14.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6075   14.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   14.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   12.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   14.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0870   14.1773    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
   10.2165    8.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1739   13.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3184   12.4399    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
 10 31  2  0  0  0  0
  1 32  1  1  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <LM_ID>
LMST03020415

> <COMMON_NAME>
1alpha-hydroxy-26,27-dimethylvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

> <FORMULA>
C29H48O2

> <MASS>
428.37

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-26,27-dimethylcholecalciferol

> <INCHI_KEY>
QFGMSRFTMOGGMD-YHJZYTGLSA-N

> <INCHI>
InChI=1S/C29H48O2/c1-6-22(7-2)11-8-10-20(3)26-15-16-27-23(12-9-17-29(26,27)5)13-14-24-18-25(30)19-28(31)21(24)4/h13-14,20,22,25-28,30-31H,4,6-12,15-19H2,1-3,5H3/b23-13+,24-14-/t20-,25-,26-,27+,28+,29-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547522

> <LIPIDBANK_ID>
VVD0505

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
3240463

$$$$