LMST04030163
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0     0  0            999 V2000
    9.3307   12.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307   10.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1477   10.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7355   11.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646   12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646   11.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    9.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    7.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987    7.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987    6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2818   13.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1477   13.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   13.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799   13.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4779   13.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6120   13.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6120   12.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   14.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1477   12.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   12.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   11.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   10.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   13.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4779   12.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  1  0  0  0  0
 29 25  1  0  0  0  0
 29  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 25  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
 25 17  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  6  0  0  0
 27 28  1  6  0  0  0
 29 30  1  1  0  0  0
 21 31  1  0  0  0  0
 12 32  1  1  0  0  0
M  END
> <LM_ID>
LMST04030163

> <COMMON_NAME>
paricalcitol

> <SYSTEMATIC_NAME>
(1R,3R,7E)-17beta-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol

> <FORMULA>
C27H44O3

> <MASS>
416.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D2 and derivatives [ST0301]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
19-Nor-1alpha,25-dihydroxyvitamin D2; Paricalcitol

> <INCHI_KEY>
BPKAHTKRCLCHEA-UBFJEZKGSA-N

> <INCHI>
InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

> <SMILES>
C1CC/C(=C\C=C2\C[C@H](C[C@H](O)C\2)O)/[C@]2([H])CC[C@]([H])([C@@H](/C=C/[C@H](C)C(O)(C)C)C)[C@]21C

> <KEGG_ID>
C08127

> <HMDB_ID>
HMDB0015046

> <CHEBI_ID>
7931

> <ABBREVIATION>
ST 27:2;O3

> <CAYMAN_ID>
17716

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5281104

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
7485144

$$$$