Mrv1572004261603052D          

 61 65  0  0  0  0            999 V2000
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    4.3318    3.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    4.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    4.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    3.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8135   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    4.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1823   -0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0462    4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8493   -2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4739    2.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7547   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6695    6.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    6.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5259    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    4.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    7.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -3.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -2.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -2.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -2.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    1.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    3.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    3.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    3.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784    1.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    2.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    2.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
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 11  6  2  0  0  0  0
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 13  2  2  0  0  0  0
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 31  8  1  0  0  0  0
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 28 60  1  1  0  0  0
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M  END
> <DATABASE_ID>
CHEM032537

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(O)=O)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)/t18-,27-,28+,29-/m0/s1

> <INCHI_KEY>
KZEYIYXACMUTRM-YFJLDDILSA-N

> <FORMULA>
C34H26O23

> <MOLECULAR_WEIGHT>
802.559

> <EXACT_MASS>
802.086487097

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
70.09284614641157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.202650769999999

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.360605757902506

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4055633505590697

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053695915011883

> <JCHEM_POLAR_SURFACE_AREA>
405.49

> <JCHEM_REFRACTIVITY>
180.4080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Punigluconin

> <CAS>
103488-38-6

$$$$