Marvin  11151211472D          

 23 24  0  0  0  0            999 V2000
    8.3659   -8.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524   -7.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659   -8.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -7.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -8.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524   -9.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -8.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -8.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959   -7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221   -9.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2094   -8.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4924   -6.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228   -7.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6327   -8.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194   -6.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3462   -7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0563   -8.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7732   -7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0529   -8.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4866   -8.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664   -9.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4834   -8.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1932   -9.2770    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
  6  8  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:71045

> <NAME>
bisdemethoxycurcumin

> <DEFINITION>
A β-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups.

> <STAR>
3

> <SYNONYM>
Didemethoxycurcumin; Curcumin III; bisdemethoxycurcumin; Bis(p-hydroxycinnamoyl)methane; Bis(4-hydroxycinnamoyl)methane; 1,7-Bis(4-hydroxyphenyl)-1,6-Heptadiene-3,5-dione

> <IUPAC_NAME>
(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

> <FORMULA>
C19H16O4

> <MASS>
308.32790

> <MONOISOTOPIC_MASS>
308.10486

> <CHARGE>
0

> <SMILES>
Oc1ccc(cc1)\C=C\C(=O)CC(=O)\C=C\c1ccc(O)cc1

> <INCHI>
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+

> <INCHIKEY>
PREBVFJICNPEKM-YDWXAUTNSA-N

> <CAS_REGISTRY_NUMBER>
24939-16-0

> <REAXYS_REGISTRY_NUMBER>
3149384

> <CHEMIDPLUS>
33171-05-0

> <KEGG_COMPOUND_ACCESSION>
C17743

> <METACYC_ACCESSION>
CPD-12188

> <PUBMED_CITATION>
20953820; 21041675; 21136025; 21484077; 21640982; 21856253; 21933103; 21941764; 21968952; 22029407; 22145830; 22156608; 22207005; 22237476; 22434443; 22457548; 22531131; 22566109; 22725836; 22753036; 22768090; 22849866; 22928089; 22980852; 23079892

$$$$