LMST03020399
  LIPID_MAPS_STRUCTURE_DATABASE

 36 38  0     0  0            999 V2000
    9.2740    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    7.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810    8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810    9.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427    9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   11.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740    7.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   12.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427   12.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   12.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   11.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8274   11.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8274   12.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9659   12.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   13.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295    8.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   10.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   13.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9659   13.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8274   14.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9659   14.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0050   14.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8222   14.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8170   14.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8119   14.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8119   13.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6734   14.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6734   13.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1354    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5349   14.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6734   12.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8274   15.4676    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
 10 19  2  0  0  0  0
  3 20  1  6  0  0  0
 14 21  1  6  0  0  0
 17 22  1  6  0  0  0
 17 23  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  6  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  1 33  1  1  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 24 36  1  1  0  0  0
M  END
> <LM_ID>
LMST03020399

> <COMMON_NAME>
(22R)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a,24b-dihomo-20-epivitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,20R,22R)-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,22,25-tetrol

> <FORMULA>
C29H44O4

> <MASS>
456.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22R)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a,24b-dihomo-20-epicholecalciferol

> <INCHI_KEY>
QTQPODIWHQDUFX-LOIPRMGTSA-N

> <INCHI>
InChI=1S/C29H44O4/c1-6-29(33,7-2)16-14-26(31)20(4)24-12-13-25-21(9-8-15-28(24,25)5)10-11-22-17-23(30)18-27(32)19(22)3/h10-11,20,23-27,30-33H,3,6-9,12-13,15,17-18H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24-,25+,26+,27+,28-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](C)([H])[C@@H](O)C#CC(O)(CC)CC)([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>
9547508

> <LIPIDBANK_ID>
VVD0483

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$