LMST03020125
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
    9.2262    6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    8.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    9.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1955    9.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1955   10.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   11.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2262    7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   12.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1955   12.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407   12.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407   11.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7316   11.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7316   12.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862   12.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407   13.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9675    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407   10.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6275   13.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862   13.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315   14.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862   14.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434   14.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768   13.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222   14.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2675   13.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128   14.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2675   12.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128   13.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768   12.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128   12.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    6.3784    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
 23 25  1  1  0  0  0
 23 26  1  6  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 27 33  1  1  0  0  0
 33 31  1  0  0  0  0
 31 34  2  0  0  0  0
  1 35  1  1  0  0  0
M  END
> <LM_ID>
LMST03020125

> <COMMON_NAME>
(23S,25S)-1alpha,25-dihydroxyvitamin D3 26,23-lactone

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,23S,25S)-1,3,25-trihydroxy-9,10-seco-5,7,10(19)-cholestatrieno-26,23-lactone

> <FORMULA>
C27H40O5

> <MASS>
444.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(23S,25S)-1alpha,25-dihydroxycholecalciferol 26,23-lactone

> <INCHI_KEY>
WMYIVSWWSRCZFA-YMJVTAROSA-N

> <INCHI>
InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27+/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C[C@@H]4OC(=O)[C@](O)(C)C4)([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>
9547370

> <LIPIDBANK_ID>
VVD0140

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
2996437

$$$$