LMST03020001
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.4280    6.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340    6.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340    8.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    8.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    9.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   10.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   11.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809   11.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4280    8.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809   12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086   12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086   11.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362   11.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362   12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225   13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294    8.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225   14.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   14.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535   14.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6846   14.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4156   14.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1465   14.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8776   14.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1465   13.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086   10.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0238   13.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225   15.0271    0.0000 H   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
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  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
 10 19  2  0  0  0  0
 20 21  1  6  0  0  0
  3 28  1  6  0  0  0
 14 29  1  6  0  0  0
 17 30  1  6  0  0  0
 20 31  1  1  0  0  0
M  END
> <LM_ID>
LMST03020001

> <COMMON_NAME>
Vitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol

> <FORMULA>
C27H44O

> <MASS>
384.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Cholecalciferol

> <INCHI_KEY>
QYSXJUFSXHHAJI-YRZJJWOYSA-N

> <INCHI>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

> <SMILES>
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(C)C)/C[C@@H](O)C1

> <KEGG_ID>
C05443

> <HMDB_ID>
HMDB0000876

> <CHEBI_ID>
28940

> <ABBREVIATION>
-

> <CAYMAN_ID>
11792

> <SWISSLIPIDS_ID>
SLM:000000473

> <PUBCHEM_COMPOUND_ID>
5280795

> <LIPIDBANK_ID>
VVD0237

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$