Marvin  01100712142D          

 20 22  0  0  0  0            999 V2000
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  2  0  0  0  0
 15 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3  4  1  0  0  0  0
 16 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
  9 10  2  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:42223

> <NAME>
emodin

> <DEFINITION>
A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42221; CHEBI:4782

> <SYNONYM>
Schuttgelb; Emodin; 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE; 1,3,8-trihydroxy-6-methyl-9,10-anthraquinone; 1,3,8-trihydroxy-6-methyl-9,10-anthracenedione

> <IUPAC_NAME>
1,3,8-trihydroxy-6-methylanthra-9,10-quinone

> <FORMULA>
C15H10O5

> <MASS>
270.23690

> <MONOISOTOPIC_MASS>
270.05282

> <CHARGE>
0

> <SMILES>
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1

> <INCHI>
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

> <INCHIKEY>
RHMXXJGYXNZAPX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1888141

> <CAS_REGISTRY_NUMBER>
518-82-1

> <REAXYS_REGISTRY_NUMBER>
1888141

> <CHEMIDPLUS>
518-82-1

> <DRUGBANK_ACCESSION>
DB07715

> <KEGG_COMPOUND_ACCESSION>
C10343

> <KNAPSACK_ACCESSION>
C00000555

> <LINCS_ACCESSION>
LSM-18994

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK13040008

> <PDBECHEM_ACCESSION>
EMO

> <WIKIPEDIA_ACCESSION>
Emodin

> <PUBMED_CITATION>
12563347; 12657721; 16077936; 16388516; 16959273; 17019678; 17022020; 17340270; 18193729; 18387517; 18473931; 19089830; 19409890; 19505457; 19799875; 19921750; 20139316; 21834668; 22020806; 22137788; 22144110; 22271272; 22378302; 22426603; 22452333; 22484343

$$$$