Mrv0541 05061308192D
95104 0 0 0 0 999 V2000
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M CHG 1 87 1
M END
> <DATABASE_ID>
FDB013913
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(OC3=CC(O)=C4C(O)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C=C3)OC(C(O)C2O)C(O)=O)OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h2-13,32-34,38-40,42-47,50,52-54,56-61,71-73,75-80H,14-17H2,1H3,(H6-,63,64,65,66,67,68,74,81,82)/p+1
> <INCHI_KEY>
HBUWQFVZPZYYDU-UHFFFAOYSA-O
> <FORMULA>
C59H61O36
> <MOLECULAR_WEIGHT>
1346.094
> <EXACT_MASS>
1345.294253344
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
126.86633186169638
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.36
> <JCHEM_LOGP>
-5.032655504096476
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.385444086710376
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.383980665616064
> <JCHEM_PKA_STRONGEST_BASIC>
8.194744729841442
> <JCHEM_POLAR_SURFACE_AREA>
573.3900000000003
> <JCHEM_REFRACTIVITY>
313.1939999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013913
> <GENERIC_NAME>
Allium schoenoprasum Anthocyanin-flavonol 3''-acetate
$$$$