LMPK13040015
  LIPID_MAPS_STRUCTURE_DATABASE

 21 23  0     0  0            999 V2000
    9.5327    8.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202    7.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    9.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585    7.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    8.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708   10.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2602    8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111   10.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    7.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542    6.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2521    7.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    9.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    7.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095    7.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307   10.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    7.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  2  0     0  0
  4  9  2  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  2  0     0  0
  6 13  2  0     0  0
  7 14  1  0     0  0
 11 15  1  0     0  0
 13 16  1  0     0  0
 14 17  2  0     0  0
 14 18  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 16 21  2  0     0  0
  7 11  2  0     0  0
  9 13  1  0     0  0
 17 19  1  0     0  0
M  END
> <LM_ID>
LMPK13040015

> <COMMON_NAME>
Cassic acid

> <SYSTEMATIC_NAME>
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

> <FORMULA>
C15H8O6

> <MASS>
284.03

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Aromatic polyketides [PK13]

> <SUB_CLASS>
Anthracenes and phenanthrenes [PK1304]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Rhein; Rhubarb Yellow; Monorhein; Rheic acid

> <INCHI_KEY>
FCDLCPWAQCPTKC-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

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

> <KEGG_ID>
C10401

> <HMDB_ID>
HMDB0032876

> <CHEBI_ID>
8825

> <ABBREVIATION>
-

> <CAYMAN_ID>
17345

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10168

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
53851

> <CITATION>
18123056

$$$$