LMST03010079
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
    9.2732    6.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    6.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805    9.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    9.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419   10.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805   11.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805   12.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419   12.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031   12.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031   11.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8259   11.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8259   12.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646   12.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031   13.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285    8.3428    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
   10.1031   10.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7199   13.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646   13.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   14.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871   13.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5485   14.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4097   13.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2710   14.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4097   12.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646   14.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   14.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761   15.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    8.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2758   13.4730    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
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  1  0  0  0
 23 31  1  6  0  0  0
 26 32  1  6  0  0  0
  4 33  1  0     0  0
 27 34  1  0     0  0
M  END
> <LM_ID>
LMST03010079

> <COMMON_NAME>
4,25-dihydroxyvitamin D2

> <SYSTEMATIC_NAME>
(5Z,7E,22E)-(3S-9,10-seco-5,7,10(19),22-ergostatetraene-3,4,25-triol

> <FORMULA>
C28H44O3

> <MASS>
428.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D2 and derivatives [ST0301]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
4,25-dihydroxyergocalciferol

> <INCHI_KEY>
CMLYSHIRZZIPGJ-WITXNOQPSA-N

> <INCHI>
InChI=1S/C28H44O3/c1-18-10-16-25(29)26(30)22(18)13-12-21-8-7-17-28(6)23(14-15-24(21)28)19(2)9-11-20(3)27(4,5)31/h9,11-13,19-20,23-26,29-31H,1,7-8,10,14-17H2,2-6H3/b11-9+,21-12+,22-13+/t19-,20+,23-,24+,25+,26?,28-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:3;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
100996743

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
10116

> <CITATION>
10619358

$$$$