LMST03020319
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    9.3602    6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876    6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876    7.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    8.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    9.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    9.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   10.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   11.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602    7.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   12.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   12.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   12.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   11.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949   11.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949   12.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   12.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   12.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   10.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897   13.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949   14.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6052   14.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603   13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3156   14.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603   12.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   14.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858   13.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2154    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6052   15.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3156   13.1253    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  2  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
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <LM_ID>
LMST03020319

> <COMMON_NAME>
25-hydroxy-24-methyl-23,24-didehydrovitamin D3

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

> <FORMULA>
C28H44O2

> <MASS>
412.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
25-hydroxy-24-methyl-23,24-didehydrocholecalciferol

> <INCHI_KEY>
UNPFTNGHRDOFRK-WXAODRMOSA-N

> <INCHI>
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h11-13,20,24-26,29-30H,1,7-10,14-18H2,2-6H3/b21-11+,22-12+,23-13-/t20-,24+,25-,26+,28-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547464

> <LIPIDBANK_ID>
VVD0371

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
3477545

$$$$