LMPK13040002
  LIPID_MAPS_STRUCTURE_DATABASE

 20 22  0     0  0            999 V2000
    9.5186    7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269    8.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    7.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3800    7.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656    9.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    9.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    7.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496    7.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    8.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6697   10.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2578    8.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4091   10.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    7.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1068    7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    9.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9806    7.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   10.0678    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
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <LM_ID>
LMPK13040002

> <COMMON_NAME>
Aloe-emodin

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

> <FORMULA>
C15H10O5

> <MASS>
270.05

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Aromatic polyketides [PK13]

> <SUB_CLASS>
Anthracenes and phenanthrenes [PK1304]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
3-Hydroxymethylchrysazine; Rhabarberone

> <INCHI_KEY>
YDQWDHRMZQUTBA-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

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

> <KEGG_ID>
C10294

> <HMDB_ID>
HMDB0030829

> <CHEBI_ID>
2607

> <ABBREVIATION>
-

> <CAYMAN_ID>
11677

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10207

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
34199

> <CITATION>
-

$$$$