56842347
  -OEChem-04292400272D

 49 50  0     1  0  0  0  0  0999 V2000
    4.3748   -5.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -0.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -5.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9729   -3.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -0.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -2.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    3.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    5.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -3.0126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5088   -3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -4.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2409   -4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8389   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -2.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778   -4.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -3.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    1.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -1.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -2.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    0.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -5.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    2.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877    2.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    4.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1489   -3.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3759   -2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289   -2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    4.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    5.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
 13  3  1  1  0  0  0
  3 41  1  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 26  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56842347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADQSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAEGiMgZNjKCMRKCcAEkwBEJuIeI5rwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (4<I>S</I>,5<I>E</I>,6<I>R</I>)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4<I>H</I>-pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4S,5E,6R)-4-[2-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-oxidanylidene-ethyl]-5-ethylidene-6-oxidanyl-4H-pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-keto-ethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIWKXNFEOZXNLX-BBHIFXBUSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
378.13146766

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O8

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C1C(C(=COC1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.13146766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
13  3  5
9  11  6

$$$$
