LMST03020474
  LIPID_MAPS_STRUCTURE_DATABASE

 37 39  0     0  0            999 V2000
    9.3637    6.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    6.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    7.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    8.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    9.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327   10.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763   11.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637    7.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763   12.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327   12.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   12.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   11.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   11.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   12.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   12.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   12.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   10.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   13.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   13.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9015   14.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   13.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142   14.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704   13.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3268   14.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   14.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903   13.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    6.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1830   13.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3268   15.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1830   14.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1830   15.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   14.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9015   15.1120    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  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 21 27  1  6  0  0  0
 21 28  1  1  0  0  0
  3 29  1  6  0  0  0
 10 30  2  0  0  0  0
  1 31  1  1  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 22 37  1  6  0  0  0
M  END
> <LM_ID>
LMST03020474

> <COMMON_NAME>
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-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)-cholestatriene-1,3,22,25-tetrol

> <FORMULA>
C30H50O4

> <MASS>
474.37

> <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-24a-homo-20-epicholecalciferol

> <INCHI_KEY>
BEIORBOOYCCRTP-ITAHSPAWSA-N

> <INCHI>
InChI=1S/C30H50O4/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,3,6-11,14-19H2,1-2,4-5H3/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)CCCC(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>
9547579

> <LIPIDBANK_ID>
VVD0564

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$