Mrv0541 02241209552D
63 69 0 0 0 0 999 V2000
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-1.7860 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -2.6813 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-3.2148 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9299 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -4.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 4.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6435 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6435 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6435 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 7 2 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
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
14 15 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
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19 20 1 0 0 0 0
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20 21 1 0 0 0 0
21 22 1 0 0 0 0
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26 50 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
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30 31 1 0 0 0 0
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42 43 1 0 0 0 0
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50 51 1 0 0 0 0
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58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 63 1 0 0 0 0
61 62 2 0 0 0 0
M CHG 1 11 1
M END
> <DATABASE_ID>
FDB021050
> <DATABASE_NAME>
foodb
> <SMILES>
OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1
> <INCHI_KEY>
AVYXHYMPVRRQIG-UHFFFAOYSA-O
> <FORMULA>
C41H45O22
> <MOLECULAR_WEIGHT>
889.7828
> <EXACT_MASS>
889.240248124
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
87.28255349352493
> <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-hydroxyphenyl)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>
1.86
> <JCHEM_LOGP>
0.2397999999999978
> <ALOGPS_LOGS>
-3.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.453428057539296
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387902519096906
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012893
> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006
> <JCHEM_REFRACTIVITY>
216.67020000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)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>
FDB021050
> <GENERIC_NAME>
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]
$$$$