LMST03020495
  LIPID_MAPS_STRUCTURE_DATABASE

 37 40  0     0  0            999 V2000
    9.3504    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    7.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673    8.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673    9.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3195    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3195   10.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673   11.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504    7.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673   12.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3195   12.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1712   12.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1712   11.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   11.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   12.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0235   12.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1712   12.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1712   10.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7706   13.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0235   13.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   14.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7273   13.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5792   14.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311   13.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2831   14.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311   12.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0235   14.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732   13.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022    8.0818    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
   10.2022    6.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2831   13.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349   13.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868   14.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2831   12.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2831   11.1312    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  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  0  0  0  0
 21 29  1  0  0  0  0
 10 30  2  0  0  0  0
  3 31  1  6  0  0  0
  1 32  1  1  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <LM_ID>
LMST03020495

> <COMMON_NAME>
26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-26,27-diethyl-20,21-methano-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C31H50O4

> <MASS>
486.37

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol

> <INCHI_KEY>
ZUWRWBTZIVBXBO-PYRFWCTISA-N

> <INCHI>
InChI=1S/C31H50O4/c1-5-13-31(34,14-6-2)21-35-20-30(16-17-30)28-12-11-26-23(8-7-15-29(26,28)4)9-10-24-18-25(32)19-27(33)22(24)3/h9-10,25-28,32-34H,3,5-8,11-21H2,1-2,4H3/b23-9+,24-10-/t25-,26+,27+,28+,29+/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](C4(CC4)COCC(O)(CCC)CCC)([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>
9547599

> <LIPIDBANK_ID>
VVD0585

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$