Mrv2104 06072104272D          

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    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3330    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000873

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/s2

> <INCHI_KEY>
IGMXPYZQDLGVQE-UMIJXCSUNA-N

> <FORMULA>
C30H32O18

> <MOLECULAR_WEIGHT>
680.568

> <EXACT_MASS>
680.15886419

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.335560744065635

> <JCHEM_AVERAGE_POLARIZABILITY>
65.57837142607352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.6621954289999993

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.30859413926778

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.37299841818036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.142379140564365

> <JCHEM_POLAR_SURFACE_AREA>
277.65999999999997

> <JCHEM_REFRACTIVITY>
153.68730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$