LMST03020522
  LIPID_MAPS_STRUCTURE_DATABASE

 39 41  0     0  0            999 V2000
    9.3652    8.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    7.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893    8.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893    9.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    9.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   10.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340   11.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340   12.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   12.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3652    9.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   13.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340   14.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907   13.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907   12.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044   12.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044   13.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476   14.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907   14.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907   12.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7990   14.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476   15.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9043   15.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7611   15.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6179   15.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746   15.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3313   15.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746   14.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476   16.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0921   15.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2219    9.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2218    7.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    6.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3339    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9041    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7608    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6176    6.8552    0.0000 O   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
  1 32  1  6  0  0  0
  2 33  1  6  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
M  END
> <LM_ID>
LMST03020522

> <COMMON_NAME>
1alpha-hydroxy-2beta-(5-hydroxypentoxy)vitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1R,2R,3R)-2-(5-hydroxypentoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

> <FORMULA>
C32H54O4

> <MASS>
502.40

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-2beta-(5-hydroxypentoxy)cholecalciferol

> <INCHI_KEY>
YXMNIRSKBIHHNP-CHOXOBMVSA-N

> <INCHI>
InChI=1S/C32H54O4/c1-22(2)11-9-12-23(3)27-16-17-28-25(13-10-18-32(27,28)5)14-15-26-21-29(34)31(30(35)24(26)4)36-20-8-6-7-19-33/h14-15,22-23,27-31,33-35H,4,6-13,16-21H2,1-3,5H3/b25-14+,26-15-/t23-,27-,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])CCCC(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)[C@H]1OCCCCCO

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547626

> <LIPIDBANK_ID>
VVD0612

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
8396500

$$$$