54686376
  -OEChem-04242423412D

 33 35  0     0  0  0  0  0  0999 V2000
    5.5301   -2.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -2.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -1.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  1  0  0  0  0
  6 33  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54686376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAGgAACAAADASAmAAwDoAABgCIAqDSCAICCAAgIAAIiABGiMgNJyKGMBqCeCOlwBULuYeA4LwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4,5-trihydroxy-6-oxo-9-xanthenyl)-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[3,4,5-tris(oxidanyl)-6-oxidanylidene-xanthen-9-yl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4,5-trihydroxy-6-keto-xanthen-9-yl)acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18)14(22)16(9)23-15(8)13(10)21/h1-6,17,21-22H,(H,19,20)/b6-3+

> <PUBCHEM_IUPAC_INCHIKEY>
HVUVBNCTBKJHHZ-ZZXKWVIFSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
314.04265265

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10O7

> <PUBCHEM_MOLECULAR_WEIGHT>
314.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)C=CC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)/C=C/C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.04265265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  12  8
10  15  8
11  14  8
12  16  8
13  19  8
14  18  8
15  20  8
16  21  8
18  19  8
20  21  8
8  11  8
8  13  8
8  9  8
9  10  8

$$$$