Mrv2104 06072104272D          

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10018.685110016.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.690310012.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.263410014.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.834610012.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.120110011.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10010.119410014.4621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000865

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/s2

> <INCHI_KEY>
KMOUJOKENFFTPU-ZMPNCUQONA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.35357571768995216

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1006990104198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.4386210403333334

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.741340774876523

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.297639893816179

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
105.0583

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apigenin 7-o-β-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$