163321595
  -OEChem-04292400062D

 43 43  0     1  0  0  0  0  0999 V2000
    6.0010    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  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
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 32  1  0  0  0  0
 12  2  1  1  0  0  0
  2 33  1  0  0  0  0
 13  3  1  6  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
 14  5  1  1  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 23  1  0  0  0  0
  9 42  1  0  0  0  0
 10 25  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163321595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjaCMRKCcAEl4BELuYfK7BxOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3,4,5-tetrahydroxy-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-6-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-2,3,4,5-tetrahydroxyhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-6-[(<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-6-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-2,3,4,5-tetrakis(oxidanyl)hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-6-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-2,3,4,5-tetrahydroxy-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O10/c16-8-3-1-7(5-9(8)17)2-4-11(19)25-6-10(18)12(20)13(21)14(22)15(23)24/h1-5,10,12-14,16-18,20-22H,6H2,(H,23,24)/b4-2+/t10-,12-,13+,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IZTWJFXKOMYWBU-XAVAJTHBSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
358.08999677

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O10

> <PUBCHEM_MOLECULAR_WEIGHT>
358.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
185

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.08999677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
11  1  5
19  21  8
19  22  8
12  2  5
21  23  8
22  24  8
23  25  8
24  25  8
13  3  6
14  5  5

$$$$
