Mrv2104 06072104272D          

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M  END
> <DATABASE_ID>
PHUB000893

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/s2

> <INCHI_KEY>
LPOQROCPKZWCGK-VIAWBOBJNA-N

> <FORMULA>
C29H30O18

> <MOLECULAR_WEIGHT>
666.541

> <EXACT_MASS>
666.143214126

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3547354837911054

> <JCHEM_AVERAGE_POLARIZABILITY>
63.322079875897295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.8080894850000008

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.296828086535277

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3729970372132363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493998792677895

> <JCHEM_POLAR_SURFACE_AREA>
288.6599999999999

> <JCHEM_REFRACTIVITY>
149.20500000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$