NMPC 006-Kaempferol-3-O- β- D 6{P-coumaroyl} glucopyranoside (10439991)
  -OEChem-10062318442D

 86 91  0     1  0  0  0  0  0999 V2000
   11.1972    0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2930    3.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0511    6.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -5.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -0.8807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0632   -0.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312    0.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0632    0.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1532    3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9453    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1452    4.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0473    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -2.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4858    4.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071    4.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    3.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -5.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5154    6.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -4.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -6.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -6.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 18  2  1  6  0  0  0
  2 23  1  0  0  0  0
 20  3  1  1  0  0  0
  3 22  1  0  0  0  0
 16  4  1  1  0  0  0
  4 62  1  0  0  0  0
 17  5  1  6  0  0  0
  5 63  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  2  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 11 31  1  0  0  0  0
 11 74  1  0  0  0  0
 12 38  1  0  0  0  0
 12 77  1  0  0  0  0
 13 43  1  0  0  0  0
 13 80  1  0  0  0  0
 14 51  1  0  0  0  0
 14 85  1  0  0  0  0
 15 54  1  0  0  0  0
 15 86  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 55  1  0  0  0  0
 17 19  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  1  0  0  0  0
 18 57  1  0  0  0  0
 19 21  1  1  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 28 34  2  0  0  0  0
 28 64  1  0  0  0  0
 29 33  2  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 42  2  0  0  0  0
 32 65  1  0  0  0  0
 33 38  1  0  0  0  0
 33 66  1  0  0  0  0
 34 41  1  0  0  0  0
 34 67  1  0  0  0  0
 35 39  1  0  0  0  0
 35 68  1  0  0  0  0
 36 40  2  0  0  0  0
 36 69  1  0  0  0  0
 37 38  2  0  0  0  0
 37 70  1  0  0  0  0
 39 43  2  0  0  0  0
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 40 43  1  0  0  0  0
 40 72  1  0  0  0  0
 41 45  2  0  0  0  0
 41 46  1  0  0  0  0
 42 44  1  0  0  0  0
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 45 47  1  0  0  0  0
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 46 48  2  0  0  0  0
 46 76  1  0  0  0  0
 47 51  2  0  0  0  0
 47 78  1  0  0  0  0
 48 51  1  0  0  0  0
 48 79  1  0  0  0  0
 49 52  1  0  0  0  0
 49 81  1  0  0  0  0
 50 53  2  0  0  0  0
 50 82  1  0  0  0  0
 52 54  2  0  0  0  0
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 53 54  1  0  0  0  0
 53 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10439991

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAACBVAAAGgAACAAADBSwmAMwDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuYfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxyphenyl)-2-propenoic acid [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxyphenyl)acrylic acid [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)acryloyl]oxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35+,38-,39+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YXXQUJGFZPLXJV-AIBWQOBZSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
740.17412031

> <PUBCHEM_MOLECULAR_FORMULA>
C39H32O15

> <PUBCHEM_MOLECULAR_WEIGHT>
740.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
740.17412031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
19  21  5
18  2  6
22  24  8
22  25  8
25  27  8
27  29  8
27  31  8
29  33  8
20  3  5
30  35  8
30  36  8
31  37  8
33  38  8
35  39  8
36  40  8
37  38  8
39  43  8
16  4  5
40  43  8
41  45  8
41  46  8
44  49  8
44  50  8
45  47  8
46  48  8
47  51  8
48  51  8
49  52  8
17  5  6
50  53  8
52  54  8
53  54  8
7  24  8
7  29  8

$$$$
