LMST03020497
  LIPID_MAPS_STRUCTURE_DATABASE

 37 39  0     0  0            999 V2000
    9.3639    6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890    6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890    7.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    8.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    9.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327    9.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327   10.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764   11.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3639    7.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764   12.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327   12.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   12.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   11.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   11.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   12.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0455   12.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   13.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   10.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964   13.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0455   13.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   14.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7581   13.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6144   14.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4706   13.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3269   14.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4706   12.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0455   14.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0904   14.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2201    8.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3269   13.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0764    6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9327    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889    6.8731    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
 10 30  2  0  0  0  0
  3 31  1  6  0  0  0
 25 32  1  0  0  0  0
  1 33  1  6  0  0  0
  1 34  1  1  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
> <LM_ID>
LMST03020497

> <COMMON_NAME>
1alpha-butyl-1beta,25-dihydroxyvitamin D3

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

> <FORMULA>
C31H52O3

> <MASS>
472.39

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-butyl-1beta,25-dihydroxycholecalciferol

> <INCHI_KEY>
WWSMOPFEIPRNEI-UODWBYCLSA-N

> <INCHI>
InChI=1S/C31H52O3/c1-7-8-19-31(34)21-26(32)20-25(23(31)3)14-13-24-12-10-18-30(6)27(15-16-28(24)30)22(2)11-9-17-29(4,5)33/h13-14,22,26-28,32-34H,3,7-12,15-21H2,1-2,4-6H3/b24-13+,25-14-/t22-,26-,27-,28+,30-,31-/m1/s1

> <SMILES>
[C@@]1(CCCC)(O)C(=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)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547601

> <LIPIDBANK_ID>
VVD0587

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$