LMPK13120005
  LIPID_MAPS_STRUCTURE_DATABASE

 23 24  0     0  0            999 V2000
    7.9006    8.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    8.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006    9.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    7.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    8.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475    8.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   10.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6622    6.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409    8.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    9.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475    9.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304   11.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409    7.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4195    6.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2982    7.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1725    6.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    7.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9257    6.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    6.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    7.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    6.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    7.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  8  2  0     0  0
  5  9  1  0     0  0
  6 10  2  0     0  0
  6 11  1  0     0  0
  7 12  1  0     0  0
  8 13  1  0     0  0
  9 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  8 12  1  0     0  0
 10 14  1  0     0  0
  5 20  1  0     0  0
  3 21  1  6     0  0
 21 22  1  0     0  0
 21 23  2  0     0  0
M  END
> <LM_ID>
LMPK13120005

> <COMMON_NAME>
Cannabidiol

> <SYSTEMATIC_NAME>
2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol

> <FORMULA>
C21H30O2

> <MASS>
314.22

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Aromatic polyketides [PK13]

> <SUB_CLASS>
Other aromatic polyketides [PK1312]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
CBD; (-)-Cannabidiol

> <INCHI_KEY>
QHMBSVQNZZTUGM-ZWKOTPCHSA-N

> <INCHI>
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1

> <SMILES>
[C@H]1(C=C(CC[C@H]1C(=C)C)C)C1C(O)=CC(CCCCC)=CC=1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
69478

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
644019

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3483

> <CITATION>
-

$$$$