29231
  -OEChem-05042418092D

 74 77  0     1  0  0  0  0  0999 V2000
    6.0682    4.5950    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.9343    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.5950    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.3198    0.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    3.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8003   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6663   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6663    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3362   -4.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4702   -3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8003    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6042   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    4.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
 22  3  1  1  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
 18  5  1  6  0  0  0
  5 59  1  0  0  0  0
 19  6  1  1  0  0  0
  6 60  1  0  0  0  0
 25  7  1  1  0  0  0
  7 29  1  0  0  0  0
 20  8  1  6  0  0  0
  8 61  1  0  0  0  0
 21  9  1  6  0  0  0
  9 62  1  0  0  0  0
 23 10  1  6  0  0  0
 10 63  1  0  0  0  0
 24 11  1  1  0  0  0
 11 64  1  0  0  0  0
 12 30  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 71  1  0  0  0  0
 14 40  1  0  0  0  0
 14 72  1  0  0  0  0
 15 41  1  0  0  0  0
 15 73  1  0  0  0  0
 16 43  1  0  0  0  0
 16 74  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  1  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  6  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 66  1  0  0  0  0
 37 41  1  0  0  0  0
 37 67  1  0  0  0  0
 38 42  2  0  0  0  0
 38 68  1  0  0  0  0
 39 40  2  0  0  0  0
 39 69  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 70  1  0  0  0  0
M  CHG  2   1  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
29231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
883

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAEAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACR9AAAGgAACAAADBSwmAMyDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-methyloxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-2-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ADZHXBNWNZIHIX-XYGAWYNKSA-N

> <PUBCHEM_EXACT_MASS>
630.1351480

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31ClO15

> <PUBCHEM_MOLECULAR_WEIGHT>
631.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
240

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
630.1351480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  10  6
24  11  5
12  30  8
12  34  8
17  26  5
27  28  6
29  30  8
29  31  8
22  3  5
31  32  8
32  34  8
32  35  8
33  37  8
33  38  8
34  36  8
35  39  8
36  40  8
37  41  8
38  42  8
39  40  8
41  43  8
42  43  8
18  5  6
19  6  5
25  7  5
20  8  6
21  9  6

$$$$