LMST03020091
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0     0  0            999 V2000
    9.2533    6.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821    6.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821    7.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    9.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2223    9.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2223   10.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677   11.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    7.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677   12.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2223   12.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767   12.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767   11.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7859   11.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7859   12.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313   12.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767   13.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767   10.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313   13.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7859   14.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313   14.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   14.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726   14.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7594   14.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7460   14.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006   14.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7460   13.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006   13.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    8.3879    0.0000 C   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  2  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
  3 19  1  6  0  0  0
 14 20  1  6  0  0  0
 17 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 10 31  2  0  0  0  0
M  END
> <LM_ID>
LMST03020091

> <COMMON_NAME>
25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(3S)-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-3,25-diol

> <FORMULA>
C27H38O2

> <MASS>
394.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol

> <INCHI_KEY>
ZBBMFEWVLJKYSU-JQJQXOMGSA-N

> <INCHI>
InChI=1S/C27H38O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,7-10,13,15,17-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547341

> <LIPIDBANK_ID>
VVD0101

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$