Mrv0541 02241208412D
65 71 0 0 0 0 999 V2000
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-1.4285 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7135 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6813 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-2.8573 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1436 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0010 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7160 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 -4.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 4.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0010 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7160 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7160 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
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3 4 2 0 0 0 0
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6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 31 1 0 0 0 0
13 14 1 0 0 0 0
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14 45 1 0 0 0 0
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16 17 1 0 0 0 0
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29 30 2 0 0 0 0
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43 44 1 0 0 0 0
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61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
M CHG 1 11 1
M END
> <DATABASE_ID>
FDB021051
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1
> <INCHI_KEY>
MUQNMJSHMPEZCV-UHFFFAOYSA-O
> <FORMULA>
C42H47O23
> <MOLECULAR_WEIGHT>
919.8088
> <EXACT_MASS>
919.25081281
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
90.29171434131126
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.87
> <JCHEM_LOGP>
-0.012900000000003464
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.456411302860434
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388182448185968
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012893
> <JCHEM_POLAR_SURFACE_AREA>
367.0400000000001
> <JCHEM_REFRACTIVITY>
223.13340000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.92e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021051
> <GENERIC_NAME>
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]
$$$$