Mrv0541 02241210122D          

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M  CHG  1  36   1
M  END
> <DATABASE_ID>
CHEM031481

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O13/c1-40-23-10-15(2-8-20(23)35)3-9-26(36)41-24-13-19-21(42-30(24)16-4-6-17(33)7-5-16)11-18(34)12-22(19)43-31-29(39)28(38)27(37)25(14-32)44-31/h2-13,25,27-29,31-32,37-39H,14H2,1H3,(H2-,33,34,35,36)/p+1

> <INCHI_KEY>
GZUZYVPUPAMAAX-UHFFFAOYSA-O

> <FORMULA>
C31H29O13

> <MOLECULAR_WEIGHT>
609.5542

> <EXACT_MASS>
609.160816014

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
59.831554757963694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.1865999999999994

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.328282220924

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.636901654985301

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463387677

> <JCHEM_POLAR_SURFACE_AREA>
208.73999999999995

> <JCHEM_REFRACTIVITY>
162.2884

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Ferulylpelargonidin 5-glucoside

> <CAS>
100595-04-8

$$$$