Mrv2104 03142309442D          

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    5.5554   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002716

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(O)C=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O14/c1-36-15-6-3-12(8-14(15)27)10-17(23(32)33)37-18(28)7-4-11-2-5-13(26)16(9-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/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>
GKIYGPOTIRNIHI-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>
-2.0042469056267667

> <JCHEM_AVERAGE_POLARIZABILITY>
51.63818355503757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.2022267816666665

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4591655311828977

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8557329886279144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279771414696

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
127.4442

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$