6441059
  -OEChem-09302100082D

 49 50  0     1  0  0  0  0  0999 V2000
    6.3671    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 35  1  0  0  0  0
 14  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 22  1  0  0  0  0
  8 44  1  0  0  0  0
  9 23  2  0  0  0  0
 10 29  1  0  0  0  0
 10 48  1  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJJjaCMRaCcAEl4BELuYfL6PSOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-2-hydroxybutanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-2-[[3,4-bis(oxidanyl)phenyl]methyl]-3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-2-oxidanyl-butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-2-hydroxy-2-protocatechuyl-succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+/t17-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ACYXDIZTQDLTCB-UVIKLTKHSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
434.08491139

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O11

> <PUBCHEM_MOLECULAR_WEIGHT>
434.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C[C@@]([C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.08491139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
288

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
15  18  8
15  19  8
18  20  8
19  21  8
14  2  6
20  22  8
21  22  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$
