LMST03020448
  LIPID_MAPS_STRUCTURE_DATABASE

 37 39  0     0  0            999 V2000
   10.4447    6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6699    6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6699    7.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573    8.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573    9.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4137    9.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4137   10.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    7.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573   12.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4137   12.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699   12.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9827   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9827   12.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1263   12.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699   13.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699   10.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773   13.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1263   13.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9827   14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8389   13.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6952   14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5514   13.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4078   14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5514   12.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1263   14.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713   14.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3010    8.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011   12.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449   13.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   13.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   14.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4078   13.4344    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  2  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  1  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
  1 32  1  1  0  0  0
 11 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <LM_ID>
LMST03020448

> <COMMON_NAME>
1alpha,25-dihydroxy-11-(3-hydroxy-1-propynyl)-9,11-didehydrovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-11-(3-hydroxy-1-propynyl)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol

> <FORMULA>
C30H44O4

> <MASS>
468.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-11-(3-hydroxy-1-propynyl)-9,11-didehydrocholecalciferol

> <INCHI_KEY>
NJUJRWBCZZOGPP-WNBCMPCPSA-N

> <INCHI>
InChI=1S/C30H44O4/c1-20(8-6-14-29(3,4)34)26-12-13-27-24(16-22(9-7-15-31)19-30(26,27)5)11-10-23-17-25(32)18-28(33)21(23)2/h10-11,16,20,25-28,31-34H,2,6,8,12-15,17-19H2,1,3-5H3/b23-10-,24-11+/t20-,25-,26-,27+,28+,30-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CC(C#CCO)=C\2)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
191272

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547554

> <LIPIDBANK_ID>
VVD0538

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$