Mrv0541 02241208022D          

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M  CHG  1  32   1
M  END
> <DATABASE_ID>
HMDB0037089

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1

> <INCHI_KEY>
DHTPVCYNNWQRMN-UHFFFAOYSA-O

> <FORMULA>
C30H27O14

> <MOLECULAR_WEIGHT>
611.527

> <EXACT_MASS>
611.140080572

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
59.03901845807036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.5162999999999993

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.290540311325717

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366206630280113

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678969695794679

> <JCHEM_POLAR_SURFACE_AREA>
239.96999999999997

> <JCHEM_REFRACTIVITY>
159.78699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0037089

> <GENERIC_NAME>
Delphinidin 3-(6-p-coumaroylgalactoside)

> <SYNONYMS>
Delphinidin 3-(6-p-coumaroylgalactoside); Delphinidin 3-O-beta-D-(6-O-(E)-p-coumaryl)galactopyranoside

$$$$