LMPR0104180008
  LIPID_MAPS_STRUCTURE_DATABASE

 28 32  0  0  0  0  0  0  0  0999 V2000
   14.1458   -9.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1458   -8.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2768   -7.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4079   -8.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4079   -9.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2768  -10.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6235   -7.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   -8.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101   -9.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6235  -10.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9202   -7.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156   -8.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466   -9.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -9.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503   -9.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857  -10.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5752  -10.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9578  -10.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   -7.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4456   -6.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825   -7.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9268  -10.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4594  -11.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319   -6.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1429   -9.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665   -6.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366   -7.8794    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
 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  1  0  0  0
 10 17  1  1  0  0  0
  5 18  1  0  0  0  0
  1 19  1  0  0  0  0
  8 20  1  6  0  0  0
  7 21  1  6  0  0  0
 18 19  1  0  0  0  0
  4 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
  7 25  1  1     0  0
  1 26  1  0     0  0
 12 27  1  1     0  0
 28 13  1  0  0  0  0
 12 28  1  0  0  0  0
 28 27  1  1     0  0
M  END
> <LM_ID>
LMPR0104180008

> <COMMON_NAME>
Craiobiotoxin IX

> <SYSTEMATIC_NAME>
2,3-epoxy-5beta,6beta,10alpha,13beta,16alpha-pentahydroxy-grayanane

> <FORMULA>
C20H32O6

> <MASS>
368.22

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Leucothol and grayanotoxane diterpenoids [PR010418]

> <SYNONYMS>


> <INCHI_KEY>
OLAASNFHOFRKFK-VJLQSSEQSA-N

> <INCHI>
InChI=1S/C20H32O6/c1-15(2)14-12(26-14)13-17(4,23)10-5-6-19(24)9-18(10,8-16(19,3)22)7-11(21)20(13,15)25/h10-14,21-25H,5-9H2,1-4H3/t10-,11+,12-,13-,14-,16+,17+,18+,19-,20+/m0/s1

> <SMILES>
[C@@]12(O)[C@@](O)(C)C[C@]3(C[C@@H](O)[C@]4(O)C([C@H]5O[C@H]5[C@@]4([H])[C@](C)(O)[C@]3([H])CC1)(C)C)C2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
145956616

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
344754

> <CITATION>
18634858

$$$$