LMPK13040023
  LIPID_MAPS_STRUCTURE_DATABASE

 21 23  0     0  0            999 V2000
    9.5350    8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225    7.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    9.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4052    9.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606    7.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845    7.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    8.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6729   10.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2629    8.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136   10.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6563    6.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2548    7.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    7.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    7.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    8.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334   10.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956    7.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121    6.0656    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
 15 18  2  0     0  0
  7 11  2  0     0  0
  9 13  1  0     0  0
 17 18  1  0     0  0
 14 19  1  0     0  0
 18 20  1  0     0  0
 16 21  1  0     0  0
M  END
> <LM_ID>
LMPK13040023

> <COMMON_NAME>
omega-Hydroxyemodin

> <SYSTEMATIC_NAME>
1,3,8-trihydroxy-6-(hydroxymethyl)-9,10-anthracenedione

> <FORMULA>
C15H10O6

> <MASS>
286.05

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Aromatic polyketides [PK13]

> <SUB_CLASS>
Anthracenes and phenanthrenes [PK1304]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Citreorosein

> <INCHI_KEY>
YQHZABGPIPECSQ-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2

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

> <KEGG_ID>
C17810

> <HMDB_ID>
-

> <CHEBI_ID>
81348

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
361512

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
2587414

> <CITATION>
15305003

$$$$