Mrv0541 02241207472D
61 67 0 0 0 0 999 V2000
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-1.7862 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 -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
1.0711 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 2.2688 0.0000 O 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
-3.2148 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6449 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9298 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 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
1.0711 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 -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
2.4998 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 -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
-0.3576 3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 3.5063 0.0000 C 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
-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
-1.7862 4.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 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
2.4998 -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
3.9298 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 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
2.4998 1.4438 0.0000 O 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
-4.6449 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 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
-4.6449 -1.0312 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
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
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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
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13 14 1 0 0 0 0
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14 47 1 0 0 0 0
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16 17 1 0 0 0 0
16 45 1 0 0 0 0
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27 28 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 2 0 0 0 0
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33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
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39 40 1 0 0 0 0
40 41 1 0 0 0 0
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56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
M CHG 1 11 1
M END
> <DATABASE_ID>
FDB021049
> <DATABASE_NAME>
foodb
> <SMILES>
OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)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/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1
> <INCHI_KEY>
NKWMVPVTAGESHZ-UHFFFAOYSA-O
> <FORMULA>
C39H43O22
> <MOLECULAR_WEIGHT>
863.7455
> <EXACT_MASS>
863.22459806
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
83.69817783403089
> <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-[(4-hydroxybenzoyloxy)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>
1.34
> <JCHEM_LOGP>
-0.6988000000000018
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.423397234718414
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.384964007594627
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012893
> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006
> <JCHEM_REFRACTIVITY>
206.9245
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({4,5-dihydroxy-6-[({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)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>
FDB021049
> <GENERIC_NAME>
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]
$$$$