LMST03020420
  LIPID_MAPS_STRUCTURE_DATABASE

 35 37  0     0  0            999 V2000
    9.3620    6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    8.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    9.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310    9.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   11.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   12.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   12.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   12.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   11.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984   11.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984   12.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   13.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   10.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931   13.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   13.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984   14.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7542   13.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6099   14.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4657   13.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3214   14.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4657   12.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   14.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881   14.1800    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
   10.2177    8.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2178    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3214   13.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1771   13.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3214   12.4420    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
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
 27 35  1  0  0  0  0
M  END
> <LM_ID>
LMST03020420

> <COMMON_NAME>
1alpha,25-dihydroxy-26,27-dimethylvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C29H48O3

> <MASS>
444.36

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-26,27-dimethylcholecalciferol

> <INCHI_KEY>
SVILWCIGEZESEP-KBNXZVMKSA-N

> <INCHI>
InChI=1S/C29H48O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,20,24-27,30-32H,4,6-11,14-19H2,1-3,5H3/b22-12+,23-13-/t20-,24-,25-,26+,27+,28-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(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>
9547527

> <LIPIDBANK_ID>
VVD0510

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
3839441

$$$$