LMST03020454
  LIPID_MAPS_STRUCTURE_DATABASE

 37 39  0     0  0            999 V2000
    9.2743    6.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    6.8762    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
    8.3812    8.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    9.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2430    9.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2430   10.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812   11.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743    7.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812   12.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2430   12.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   12.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   11.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8281   11.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8281   12.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664   12.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   13.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    8.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   10.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220   13.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664   13.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8279   14.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664   14.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0053   14.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8230   14.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8179   14.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8128   14.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1358    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8279   15.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6745   13.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5362   14.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3977   13.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6745   12.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5362   12.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5362   13.4787    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
  1 30  1  1  0  0  0
 24 31  1  1  0  0  0
 32 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <LM_ID>
LMST03020454

> <COMMON_NAME>
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a-homo-20-epivitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,20R,22R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,22,25-tetrol

> <FORMULA>
C30H46O4

> <MASS>
470.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a-homo-20-epicholecalciferol

> <INCHI_KEY>
NYUYZDVVDJKJEF-BUHLCRBVSA-N

> <INCHI>
InChI=1S/C30H46O4/c1-6-30(34,7-2)17-9-11-27(32)21(4)25-14-15-26-22(10-8-16-29(25,26)5)12-13-23-18-24(31)19-28(33)20(23)3/h12-13,21,24-28,31-34H,3,6-8,10,14-19H2,1-2,4-5H3/b22-12+,23-13-/t21-,24-,25-,26+,27+,28+,29-/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#CCC(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>
9547559

> <LIPIDBANK_ID>
VVD0544

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$