6313865
  -OEChem-01022601592D

 51 52  0     1  0  0  0  0  0999 V2000
    5.1350    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -2.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -2.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538   -0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 37  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6313865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADFSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgNNyKEMRqCeiClwBULuYfA4PwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-[hydroxy-(7-methoxy-2-oxo-chromen-6-yl)methyl]-2-methyl-propyl] (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-methyl-2-butenoic acid [1,3-dihydroxy-1-(7-methoxy-2-oxo-1-benzopyran-6-yl)-3-methylbutan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (<I>E</I>)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_NAME>
[1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(7-methoxy-2-oxidanylidene-chromen-6-yl)-3-methyl-1,3-bis(oxidanyl)butan-2-yl] (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-methylbut-2-enoic acid [2-hydroxy-1-[hydroxy-(2-keto-7-methoxy-chromen-6-yl)methyl]-2-methyl-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6+

> <PUBCHEM_IUPAC_INCHIKEY>
GFMYIOGFYYHKLA-IZZDOVSWSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
376.15220310

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_SMILES>
C/C=C(\C)/C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.15220310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  14  8
11  15  8
14  17  8
15  16  8
16  18  8
16  20  8
17  18  8
20  22  8
22  23  8
10  3  3
5  18  8
5  23  8
8  9  3

$$$$
