Mrv0541 02241212162D          

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M  CHG  1   7   1
M  END
> <DATABASE_ID>
CHEM023912

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(O)=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,34-36H,7-8H2,(H4-,28,29,30,31,32,37,38)/p+1/t17-,21-,22+,23-,27+/m1/s1

> <INCHI_KEY>
QYGZGEVHEDPHDA-VFTFQOQOSA-O

> <FORMULA>
C27H23O16

> <MOLECULAR_WEIGHT>
603.4619

> <EXACT_MASS>
603.098609688

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
55.379380150312585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-carboxy-4-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(3,4-dihydroxyphenyl)-11-hydroxy-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
0.8960999999999988

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3287656559985574

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1601690162107534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103094989556

> <JCHEM_POLAR_SURFACE_AREA>
263.10999999999996

> <JCHEM_REFRACTIVITY>
146.9434

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-4-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(3,4-dihydroxyphenyl)-11-hydroxy-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside)

> <CAS>
566942-53-8

$$$$