LMST03020533
  LIPID_MAPS_STRUCTURE_DATABASE

 39 41  0     0  0            999 V2000
    9.3651    6.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    6.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    7.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    8.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    9.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    9.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340   10.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   11.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3651    7.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   12.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340   12.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908   12.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908   11.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9045   11.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9045   12.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476   12.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908   13.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908   10.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7990   13.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476   13.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9043   14.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7612   13.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6179   14.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746   13.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3314   14.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476   14.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920   14.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2218    8.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2218    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1881   13.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1881   12.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0448   14.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0448   13.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9016   13.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0448   12.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0448   11.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7582   14.4276    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
 21 27  1  1  0  0  0
 21 28  1  6  0  0  0
  3 29  1  6  0  0  0
 10 30  2  0  0  0  0
  1 31  1  1  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <LM_ID>
LMST03020533

> <COMMON_NAME>
26,27-diethyl-1alpha,25-dihydroxy-24a,24b-dihomovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-26,27-diethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C33H56O3

> <MASS>
500.42

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
26,27-diethyl-1alpha,25-dihydroxy-24a,24b-dihomocholecalciferol

> <INCHI_KEY>
KUMFVSGWADYPMF-SPMLZIRESA-N

> <INCHI>
InChI=1S/C33H56O3/c1-6-18-33(36,19-7-2)21-10-8-9-12-24(3)29-16-17-30-26(13-11-20-32(29,30)5)14-15-27-22-28(34)23-31(35)25(27)4/h14-15,24,28-31,34-36H,4,6-13,16-23H2,1-3,5H3/b26-14+,27-15-/t24-,28-,29-,30+,31+,32-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCCCC(O)(CCC)CCC)([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>
9547637

> <LIPIDBANK_ID>
VVD0624

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$