Marvin  01241314082D          

 31 32  0  0  0  0            999 V2000
   -0.5708   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -4.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -3.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -5.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -4.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -5.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -6.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -6.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -6.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864   -5.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -5.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -6.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -5.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -6.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -7.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -6.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -7.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -6.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -6.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -4.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
 15 16  1  0  0  0  0
  8  2  1  0  0  0  0
 16 17  2  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  6  9  2  0  0  0  0
 18 19  2  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  0  0  0  0
  5 10  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  4  5  2  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 10 12  2  0  0  0  0
 20 25  1  0  0  0  0
  4  2  1  0  0  0  0
 19 26  1  0  0  0  0
  4 13  1  0  0  0  0
 23 27  1  0  0  0  0
  5  6  1  0  0  0  0
 23 28  2  0  0  0  0
  8 14  1  0  0  0  0
 27 29  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  1  0  0  0  0
  7 15  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <ID>
CHEBI:65898

> <NAME>
flavaspidic acid PB

> <DEFINITION>
A polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity.

> <STAR>
3

> <IUPAC_NAME>
2-(3-butyryl-2,4,6-trihydroxy-5-methylbenzyl)-3,5-dihydroxy-4,4-dimethyl-6-propionylcyclohexa-2,5-dien-1-one

> <FORMULA>
C23H28O8

> <MASS>
432.46360

> <MONOISOTOPIC_MASS>
432.17842

> <CHARGE>
0

> <SMILES>
CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)c1O

> <INCHI>
InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h26-28,30-31H,6-9H2,1-5H3

> <INCHIKEY>
NGODKUCEKYYIFN-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
2684769

> <PUBMED_CITATION>
12951487; 19471878

$$$$