LMST03020468
  LIPID_MAPS_STRUCTURE_DATABASE

 37 39  0     0  0            999 V2000
    9.3638    8.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    8.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    9.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    9.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762   10.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326   11.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326   12.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762   12.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3638    9.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762   13.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326   14.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   13.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   12.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9016   12.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9016   13.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   14.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   14.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   12.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   14.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   15.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9016   15.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   15.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142   15.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704   15.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3267   15.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704   14.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   16.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903   15.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    9.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2199    7.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    6.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3325    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887    6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9013    6.8549    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  1  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
 36 37  1  0  0  0  0
M  END
> <LM_ID>
LMST03020468

> <COMMON_NAME>
1alpha-hydroxy-2beta-(3-hydroxypropoxy)vitamin D3

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

> <FORMULA>
C30H50O4

> <MASS>
474.37

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-2beta-(3-hydroxypropoxy)cholecalciferol

> <INCHI_KEY>
KTWULTSOHFXMKA-NHCCGPPUSA-N

> <INCHI>
InChI=1S/C30H50O4/c1-20(2)9-6-10-21(3)25-14-15-26-23(11-7-16-30(25,26)5)12-13-24-19-27(32)29(28(33)22(24)4)34-18-8-17-31/h12-13,20-21,25-29,31-33H,4,6-11,14-19H2,1-3,5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,30-/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]1OCCCO

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547573

> <LIPIDBANK_ID>
VVD0558

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
8396500

$$$$