LMST03010007
  LIPID_MAPS_STRUCTURE_DATABASE

 35 37  0     0  0            999 V2000
    9.2736    6.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807    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    7.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807    8.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807    9.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423    9.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423   10.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807   11.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    7.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807   12.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423   12.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1036   12.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1036   11.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   11.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   12.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9652   12.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1036   13.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0289    8.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1036   10.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7207   13.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9652   13.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   14.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880   13.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5494   14.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108   13.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2722   14.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108   12.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9652   14.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0045   14.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5494   15.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2722   13.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   15.4661    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  1  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
 27 33  1  0  0  0  0
  1 34  1  1  0  0  0
 24 35  2  0  0  0  0
M  END
> <LM_ID>
LMST03010007

> <COMMON_NAME>
1alpha,25-dihydroxy-24-oxo-23-azavitamin D2

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,24R)-23-aza-22-oxo-9,10-seco-5,7,10(19)-ergostatriene-1,3,25-triol

> <FORMULA>
C27H43NO4

> <MASS>
445.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D2 and derivatives [ST0301]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-24-oxo-23-azaergocalciferol

> <INCHI_KEY>
ZIGSRBCVYAJTAZ-MGLBYPHHSA-N

> <INCHI>
InChI=1S/C27H43NO4/c1-16-20(14-21(29)15-24(16)30)10-9-19-8-7-13-27(6)22(11-12-23(19)27)17(2)25(31)28-18(3)26(4,5)32/h9-10,17-18,21-24,29-30,32H,1,7-8,11-15H2,2-6H3,(H,28,31)/b19-9+,20-10-/t17-,18+,21+,22+,23-,24-,27+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
179142

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547223

> <LIPIDBANK_ID>
VVD0235

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
9023979

$$$$