133554335
  -OEChem-09062604242D

 71 74  0     1  0  0  0  0  0999 V2000
    6.0010   -0.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2629    2.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2629    3.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2629    2.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6793   -0.3148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2629    0.4899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8671   -0.5101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.0101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.0101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.0101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7629    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2629    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629    4.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4040   -0.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006   -1.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -1.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8015   -1.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27  9  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
133554335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
937

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0QIAAAAAAAEABAAAAGgAACAAADRSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAEGiMgdNjKGMRqicCMlwBEPuYfI7PzOoAABAAAAQABAAAIAAACAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4aR,6R,7S,7aR)-6-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aR,6R,7S,7aR)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]-7-methyl-1-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>a</I><I>R</I>,6<I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>)-6-[(<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4<I>a</I>,5,6,7,7<I>a</I>-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,4aR,6R,7S,7aR)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4aR,6R,7S,7aR)-1-[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aR,6R,7S,7aR)-6-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32O13/c1-11-16(37-19(29)6-4-12-3-5-15(28)17(7-12)35-2)8-13-14(24(33)34)10-36-25(20(11)13)39-26-23(32)22(31)21(30)18(9-27)38-26/h3-7,10-11,13,16,18,20-23,25-28,30-32H,8-9H2,1-2H3,(H,33,34)/b6-4+/t11-,13+,16-,18+,20+,21+,22-,23+,25-,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DVNQRYDJAAFJBQ-YLIWUIQDSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
552.18429107

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32O13

> <PUBCHEM_MOLECULAR_WEIGHT>
552.5

> <PUBCHEM_SMILES>
C[C@@H]1[C@@H](C[C@@H]2[C@H]1[C@H](OC=C2C(=O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
552.18429107

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
14  40  5
15  41  5
16  21  5
19  2  5
23  2  6
28  30  6
17  3  5
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
24  5  5
26  7  6
27  9  5

$$$$
