LMST03020173
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.7876    5.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    5.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    6.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029    7.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029    8.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    8.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    9.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029    9.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876    6.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   10.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601   11.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171   10.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    9.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0314    9.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0314   10.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   11.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171   11.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4515    6.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   11.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624   11.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8800   12.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857   11.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   12.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   11.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3027   12.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   11.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4515    5.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3609   11.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    9.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383   11.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   12.4280    0.0000 H   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  1  0  0  0  0
 23 24  2  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
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
 25 30  1  0  0  0  0
 14 31  1  6  0  0  0
 17 32  1  6  0  0  0
 20 33  1  1  0  0  0
M  END
> <LM_ID>
LMST03020173

> <COMMON_NAME>
(23E)-1alpha,25-dihydroxy-23,24-didehydrovitamin D3 / (23E)-1alpha,25-dihydroxy-23,24-didehydrocholecalciferol

> <SYSTEMATIC_NAME>
(5Z,7E,23E)-(1S,3R)-9,10-seco-5,7,10(19),23-cholestatetraene-1,3,25-triol

> <FORMULA>
C27H42O3

> <MASS>
414.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JZKQDLBQLMQRBF-ZKPSXAQZSA-N

> <INCHI>
InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h6,10-11,14,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b14-6+,20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

> <SMILES>
[C@@H]1(O)C(=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)C)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283698

> <LIPIDBANK_ID>
VVD0191

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$