15944778
  -OEChem-05302104302D

 72 76  0     1  0  0  0  0  0999 V2000
    6.9343    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8003   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6663   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6663    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -3.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3362   -4.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4702   -3.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8003    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6042   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    3.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    4.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
 21  2  1  1  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
 17  4  1  1  0  0  0
  4 58  1  0  0  0  0
 18  5  1  1  0  0  0
  5 59  1  0  0  0  0
 24  6  1  1  0  0  0
  6 28  1  0  0  0  0
 19  7  1  6  0  0  0
  7 60  1  0  0  0  0
 20  8  1  6  0  0  0
  8 61  1  0  0  0  0
 22  9  1  6  0  0  0
  9 62  1  0  0  0  0
 23 10  1  1  0  0  0
 10 63  1  0  0  0  0
 11 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 30  2  0  0  0  0
 13 34  1  0  0  0  0
 13 70  1  0  0  0  0
 14 39  1  0  0  0  0
 14 71  1  0  0  0  0
 15 42  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  1  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  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 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  6  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 64  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  0  0  0  0
 37 41  2  0  0  0  0
 37 66  1  0  0  0  0
 38 39  2  0  0  0  0
 38 67  1  0  0  0  0
 40 42  2  0  0  0  0
 40 68  1  0  0  0  0
 41 42  1  0  0  0  0
 41 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15944778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
985

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
RTATXGUCZHCSNG-KYGWAIEOSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
594.15847025

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O15

> <PUBCHEM_MOLECULAR_WEIGHT>
594.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

> <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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
245

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.15847025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  10  5
11  29  8
11  32  8
16  25  5
21  2  5
26  27  6
28  29  8
28  30  8
30  31  8
31  32  8
31  34  8
32  35  8
33  36  8
33  37  8
34  38  8
35  39  8
36  40  8
37  41  8
38  39  8
17  4  5
40  42  8
41  42  8
18  5  5
24  6  5
19  7  6
20  8  6
22  9  6

$$$$
