LMST03020605
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0     0  0            999 V2000
    9.4338    6.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358    6.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358    8.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    9.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006   10.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006   11.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848   11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338    8.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848   12.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006   13.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165   12.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165   11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1481   11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1481   12.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2322   13.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165   13.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    8.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2322   14.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3710   14.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650   14.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6976   14.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4303   14.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627   14.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8955   14.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816   11.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165   11.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355   13.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2322   15.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  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  2  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  1  0  0  0  0
 20 21  1  6  0  0  0
  3 28  1  0  0  0  0
  9 29  2  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
M  END
> <LM_ID>
LMST03020605

> <COMMON_NAME>
calicoferol A

> <SYSTEMATIC_NAME>
(22E)-(8S)-3-hydroxy-9,10-seco-1,3,5(10),22-cholestatetraen-9-one

> <FORMULA>
C27H40O2

> <MASS>
396.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
MDPPOIXSNMVHOD-FBPKMIEBSA-N

> <INCHI>
InChI=1S/C27H40O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h6,8-9,11,17-18,20,23-25,28H,7,10,12-16H2,1-5H3/b8-6+/t20-,23+,24-,25+,27-/m1/s1

> <SMILES>
C1C(C)=C(CC[C@H]2[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC2=O)[C@]([H])(C)/C=C/CC(C)C)C=C(O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
187216

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547698

> <LIPIDBANK_ID>
VVD0114

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
58797

> <CITATION>
-

$$$$