LMPR0104180005
  LIPID_MAPS_STRUCTURE_DATABASE

 31 34  0     0  0            999 V2000
   12.2703    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7902    4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4004    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7902    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    4.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    4.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698    2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450    1.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7260    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086    4.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6152    5.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    4.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0383    1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5787    0.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5499    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5499   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    4.8913    0.0000 C   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  1  6  0  0  0
  1  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  1  0  0  0
 10 19  1  1  0  0  0
  5 20  1  0  0  0  0
  1 21  1  0  0  0  0
  8 22  1  6  0  0  0
  7 23  1  6  0  0  0
  6 24  1  1  0  0  0
 20 21  1  0  0  0  0
  4 25  1  1  0  0  0
 21 26  1  1  0  0  0
 21 27  1  6  0  0  0
 24 28  1  0     0  0
 28 29  1  0     0  0
 28 30  2  0     0  0
  7 31  1  1     0  0
M  END
> <LM_ID>
LMPR0104180005

> <COMMON_NAME>
Grayanotoxin I

> <SYSTEMATIC_NAME>
Grayanotoxane-3,5,6,10,14,16-hexol 14-acetate

> <FORMULA>
C22H36O7

> <MASS>
412.25

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C20 isoprenoids (diterpenes) [PR0104]

> <CLASS_LEVEL4>
Leucothol and grayanotoxane diterpenoids [PR010418]

> <SYNONYMS>
Asebotoxin; Rhodotoxin; Andromedotoxin

> <INCHI_KEY>
NXCYBYJXCJWMRY-VGBBEZPXSA-N

> <INCHI>
InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1

> <SMILES>
[C@@H]12[C@@](O)(C)C[C@]3(C[C@@H](O)[C@]4(O)C(C)(C)[C@@H](O)C[C@@]4([H])[C@](C)(O)[C@]3([H])CC1)[C@@H]2OC(=O)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
5542

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9548612

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
73103; 73103

> <CITATION>
5704715; 4293525

$$$$