nmpc 712-Caffeoylated  (87984599)
 OpenBabel01112403323D

 95100  0  0  1  0  0  0  0  0999 V2000
   -0.5571   -0.5813    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.2817    3.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    1.4991    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    1.1162    1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.9912    0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -2.5791    3.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504    1.4991    3.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    0.3334    4.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    3.7568    4.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    7.2524    1.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -0.0387    4.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    6.1240    1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    3.3828   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   10.1700   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   10.5914    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    8.3715    0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    3.5017    1.7740 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4627    7.5993    2.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    8.1221    2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    0.1843    2.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.2493    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.4810    1.5905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3571   -1.8796    1.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6867   -2.2190    3.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6871    0.3205    2.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6990    0.5472    2.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1116    0.6414    3.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3683   -1.0811    3.9604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9597    1.3502    4.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3887    2.5073    3.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9549    2.6384    2.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8629   -1.2428    4.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    2.8801    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    9.4872    0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1479    9.3206    0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0574    8.1203    0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5129    8.4957    1.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7079    7.4224    1.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3767    2.3047    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    8.2097    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    3.4808    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    4.7096    2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.4006    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    6.0199    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    4.6127    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    1.2155    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    7.1525    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    5.7692    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    7.0186    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260    1.2758    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079   -0.0439    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    0.1189    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -1.2054    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -1.1219    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.2664    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -2.6195    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -3.1168    3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -0.2442    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    1.3718    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -0.3047    4.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -1.1163    4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    1.7569    5.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    2.4463    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    3.4925    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -2.0692    4.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.4318    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.5863    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    1.9351    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   10.1163    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    8.8014   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -2.9459    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    7.5008   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    9.0712    2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -1.7828    3.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    8.0631    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.5448    4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.6863    4.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.8069    4.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    9.1354    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    7.5418    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.4923    5.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    3.5333    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    2.7727   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   10.0780   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   11.1762    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    9.1057   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    8.1445    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108    5.7033    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    6.7190    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    2.2231    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.1903    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -2.1550    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    8.9179    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4590    1.0875    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5081   -3.0279    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 39  1  0  0  0  0
  5 71  1  0  0  0  0
  6 74  1  0  0  0  0
  7 76  1  0  0  0  0
  8 77  1  0  0  0  0
  9 78  1  0  0  0  0
 10 37  1  0  0  0  0
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 11 32  1  0  0  0  0
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 22  1  1  0  0  0  0
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 25  1  1  0  0  0  0
 25 27  1  1  0  0  0
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 26  4  1  0  0  0  0
 27  7  1  0  0  0  0
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 28 61  1  1  0  0  0
 29 30  1  6  0  0  0
 29 62  1  0  0  0  0
 29  8  1  0  0  0  0
 30  9  1  0  0  0  0
 30 31  1  6  0  0  0
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 31 33  1  0  0  0  0
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 36 34  1  6  0  0  0
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 36 16  1  0  0  0  0
 37 40  1  0  0  0  0
 37 73  1  1  0  0  0
 38 12  1  0  0  0  0
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 39 41  1  0  0  0  0
 39 43  2  0  0  0  0
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 45 48  1  0  0  0  0
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 47 87  1  0  0  0  0
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 50 52  1  0  0  0  0
 50 90  1  0  0  0  0
 51 53  2  0  0  0  0
 51 91  1  0  0  0  0
 52 54  2  0  0  0  0
 53 54  1  0  0  0  0
 53 92  1  0  0  0  0
M  CHG  1  17   1
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
87984599

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

>  <PUBCHEM_CACTVS_HBOND_DONOR>
14

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJEiAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyrylium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-[3,4-bis(oxidanyl)phenyl]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromenylium-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-benzopyrylium-3-yl]oxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LOXRHOFBKUTJEZ-FEFFISETSA-O

>  <PUBCHEM_EXACT_MASS>
773.21403331

>  <PUBCHEM_MOLECULAR_FORMULA>
C33H41O21+

>  <PUBCHEM_MOLECULAR_WEIGHT>
773.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
340

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
773.21403331

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
54

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
97

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
22  1  6
25  1  6
38  12  6
34  14  6
35  15  5
36  16  5
17  43  8
17  45  8
28  32  5
31  33  6
37  40  6
39  41  8
39  43  8
26  4  5
41  42  8
42  44  8
42  45  8
44  47  8
45  48  8
46  50  8
46  51  8
47  49  8
48  49  8
23  5  5
50  52  8
51  53  8
52  54  8
53  54  8
24  6  6
27  7  5
29  8  6
30  9  5

$$$$
