LMPR0104180001
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0     0  0            999 V2000
   12.6452    7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6452    8.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7909    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    8.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7909    7.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652    9.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    9.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754    8.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    7.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652    7.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   10.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6215    9.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    9.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448    8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200    7.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481    6.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1010    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4604    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   10.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652   10.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7909    6.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    9.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4132    6.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9536    6.1076    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  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  2  0  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
M  END
> <LM_ID>
LMPR0104180001

> <COMMON_NAME>
Grayanotoxin II

> <SYSTEMATIC_NAME>
(3beta,6beta,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol

> <FORMULA>
C20H32O5

> <MASS>
352.22

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Leucothol and grayanotoxane diterpenoids [PR010418]

> <SYNONYMS>
Deacetylanhydroandromedotoxin

> <INCHI_KEY>
KEOQZUCOGXIEQR-LXFHFZRZSA-N

> <INCHI>
InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/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)[C@]3([H])CC1)[C@@H]2O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14060930

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
73103; 73103

> <CITATION>
5440891; 4293525

$$$$