LMPK13040006
  LIPID_MAPS_STRUCTURE_DATABASE

 19 21  0     0  0            999 V2000
    9.5158    7.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240    8.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498    7.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6582    9.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3941    9.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    7.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881    8.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6623   10.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2558    8.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   10.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1090    7.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    9.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307   10.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <LM_ID>
LMPK13040006

> <COMMON_NAME>
Chrysophanol

> <SYSTEMATIC_NAME>
1,8-dihydroxy-3-methyl-9,10-anthracenedione

> <FORMULA>
C15H10O4

> <MASS>
254.06

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Aromatic polyketides [PK13]

> <SUB_CLASS>
Anthracenes and phenanthrenes [PK1304]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Chrysophanic Acid; Turkey Rhubarb

> <INCHI_KEY>
LQGUBLBATBMXHT-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3

> <SMILES>
C12C=C(C=C(O)C=1C(=O)C1=C(C=CC=C1O)C2=O)C

> <KEGG_ID>
C10315

> <HMDB_ID>
HMDB0030670

> <CHEBI_ID>
3687

> <ABBREVIATION>
-

> <CAYMAN_ID>
19870

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10208

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3621; 28573

> <CITATION>
16748635

$$$$