Mrv0541 04221415282D          

 20 22  0  0  0  0            999 V2000
    1.8683   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552   -1.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 10  1  0  0  0  0
  7 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <ID>
CHEBI:2607

> <NAME>
Aloe emodin

> <DEFINITION>
A dihydroxyanthraquinone that is  chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe.

> <STAR>
3

> <SYNONYM>
Rhabarberone; Aloeemodin; Aloe-emodin; 3-(Hydroxymethyl)chrysazin; 1,8-Dihydroxy-3-hydroxymethylanthraquinone

> <IUPAC_NAME>
1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione

> <FORMULA>
C15H10O5

> <MASS>
270.23690

> <MONOISOTOPIC_MASS>
270.05282

> <CHARGE>
0

> <SMILES>
OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

> <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

> <INCHIKEY>
YDQWDHRMZQUTBA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
481-72-1

> <REAXYS_REGISTRY_NUMBER>
2059062

> <CHEMIDPLUS>
481-72-1

> <KEGG_COMPOUND_ACCESSION>
C10294

> <KNAPSACK_ACCESSION>
C00002789

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK13040002

> <WIKIPEDIA_ACCESSION>
Aloe_emodin

> <PUBMED_CITATION>
22931417; 24685589; 24707862

$$$$