Mrv2104 03142313502D          

 39 41  0  0  1  0            999 V2000
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    3.6802    2.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6802    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    2.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3211    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -0.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3947   -0.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -0.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1091   -1.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3947   -1.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6800   -0.6644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9656   -1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237   -1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002721

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O14/c1-36-16-9-11(3-6-15(16)38-25-21(31)19(29)20(30)22(39-25)24(34)35)4-7-18(28)37-17(23(32)33)10-12-2-5-13(26)14(27)8-12/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1

> <INCHI_KEY>
PHXQSFGSKNGPSU-UKWNDTRWSA-N

> <FORMULA>
C25H26O14

> <MOLECULAR_WEIGHT>
550.469

> <EXACT_MASS>
550.132255517

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016242940134961578

> <JCHEM_AVERAGE_POLARIZABILITY>
52.15381933495065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.2022267816666665

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.427926705839998

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8250163037576512

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760638365

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
127.4442

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$