LMPK12020195
  LIPID_MAPS_STRUCTURE_DATABASE

 24 26  0     0  0            999 V2000
    7.5595    8.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    7.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    7.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    7.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    8.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    7.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8672    7.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8672    8.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    9.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944    9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5369    8.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3798    9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3798   10.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5369   10.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944   10.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2069   10.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5369   11.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865   10.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739   10.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944    7.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9816    8.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  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  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  1  0  0  0
 18  1  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 23  1  1  0  0  0
M  END
> <LM_ID>
LMPK12020195

> <COMMON_NAME>
Mesquitol-4beta-ol 3,8-dimethyl ether

> <SYSTEMATIC_NAME>
(2R,3S,4S)-4,7,3',4'-Tetrahydroxy-3,8-dimethoxyflavan

> <FORMULA>
C17H18O7

> <MASS>
334.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
SWCSSABAWPGWAQ-VBQJREDUSA-N

> <INCHI>
InChI=1S/C17H18O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,13-14,17-21H,1-2H3/t13-,14+,17-/m0/s1

> <SMILES>
C1(O)=C(OC)C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](OC)[C@@H](O)C=2C=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
166618

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257150

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 1300370

> <CITATION>
-

$$$$