LMST03020286
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0  0  0  0  0  0  0  0999 V2000
    9.3612    7.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    7.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    7.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    9.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   10.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   10.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   11.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612    8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   13.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   13.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8968   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8968   13.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0412   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   14.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   11.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7914   14.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0412   14.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   15.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7522   14.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077   15.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   14.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   15.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0412   15.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0871   15.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    9.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    7.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   14.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    6.3606    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
  3 30  1  6  0  0  0
 10 31  2  0  0  0  0
  1 32  1  4  0  0  0
 25 33  1  0  0  0  0
  2 34  1  4  0  0  0
M  END
> <LM_ID>
LMST03020286

> <COMMON_NAME>
1alpha,2,25-trihydroxyvitamin D3

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

> <FORMULA>
C27H44O4

> <MASS>
432.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,2,25-trihydroxycholecalciferol

> <INCHI_KEY>
JGIYYEHLYUOKSD-YEVQUPORSA-N

> <INCHI>
InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(28)25(30)24(29)18(20)2/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24?,25?,27-/m1/s1

> <SMILES>
C1(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)C1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547449

> <LIPIDBANK_ID>
VVD0313

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
25263656

$$$$