LMST03020478
  LIPID_MAPS_STRUCTURE_DATABASE

 38 40  0     0  0            999 V2000
    9.3645    8.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    7.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891    8.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    9.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767   10.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333   11.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333   12.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767   12.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767   13.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333   14.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   13.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   12.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9030   12.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9030   13.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0466   14.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   14.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   12.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7977   14.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0466   15.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9030   15.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597   15.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6161   15.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4726   15.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3291   15.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4726   14.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0466   16.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0912   15.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2210    9.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209    7.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    6.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3332    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1897    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0463    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9028    6.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3291   14.9199    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
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <LM_ID>
LMST03020478

> <COMMON_NAME>
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C30H50O5

> <MASS>
490.37

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferol

> <INCHI_KEY>
FZEXGDDBXLBRTD-BVJXYISBSA-N

> <INCHI>
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27+,28-,30-/m1/s1

> <SMILES>
[C@H]1(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)[C@H]1OCCCO

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547582

> <LIPIDBANK_ID>
VVD0568

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$