5458954
  -OEChem-07012021192D

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    8.6504    1.6780    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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    4.2690   -1.8362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 33 34  2  0  0  0  0
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 38 39  2  0  0  0  0
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 47 81  1  0  0  0  0
 47 82  1  0  0  0  0
M  CHG  2   1  -1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
5458954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
949

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAEAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACR9AAAGgAACAAADBSwmAMyDsAABkCIAqBSAAICCAAkIAAAiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyrylium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_NAME>
2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-1-benzopyrylium-5-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H

> <PUBCHEM_IUPAC_INCHIKEY>
RHKJIVJBQJXLBY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
690.156277

> <PUBCHEM_MOLECULAR_FORMULA>
C29H35ClO17

> <PUBCHEM_MOLECULAR_WEIGHT>
691

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C2=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)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)C2=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)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
259

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
690.156277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <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  3
25  11  3
14  35  8
14  36  8
24  29  3
26  30  3
31  34  8
31  35  8
32  33  8
32  37  8
33  34  8
33  36  8
36  38  8
37  39  8
38  39  8
27  4  3
40  41  8
40  42  8
41  44  8
42  43  8
43  45  8
44  45  8
28  5  3
19  6  3
20  7  3
21  8  3
22  9  3

$$$$
