LMST03010049
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
    9.4934    6.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5535    6.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5535    7.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    9.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596   10.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596   11.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235   11.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934    7.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235   12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596   13.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   11.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674   11.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674   12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314   13.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   13.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3143    8.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314   14.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4513   14.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0803   14.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8289   14.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5777   14.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3265   14.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0753   14.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3265   13.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1473   13.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   11.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1522   13.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314   15.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1342   15.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8900   15.2924    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
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  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
 20 21  1  6  0  0  0
  3 28  1  6  0  0  0
 25 29  1  0  0  0  0
 14 30  1  6  0  0  0
 17 31  1  6  0  0  0
 20 32  1  1  0  0  0
 24 33  1  6  0  0  0
 24 34  1  1  0  0  0
M  END
> <LM_ID>
LMST03010049

> <COMMON_NAME>
24,25-dihydroxy-24-epivitamin D2

> <SYSTEMATIC_NAME>
(5Z,7E,22E)-(3S,24S)-24-methyl-9,10-seco-5,7,10(19),22-cholestatetraene-3,24,25-triol

> <FORMULA>
C28H44O3

> <MASS>
428.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D2 and derivatives [ST0301]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
24,25-dihydroxy-24-epiergocalciferol

> <INCHI_KEY>
BPEQZNMKGFTMQE-AYOVJLNISA-N

> <INCHI>
InChI=1S/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27-,28+/m1/s1

> <SMILES>
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)/C=C/[C@](C)(O)C(O)(C)C)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5314030

> <LIPIDBANK_ID>
VVD0396

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
3496978

$$$$