Mrv0541 02241217422D
63 69 0 0 0 0 999 V2000
1.0725 -2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 -1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 -0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3580 0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -5.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -5.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 -4.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 -3.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -3.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -4.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 -5.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 -3.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -3.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -3.9178 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.3575 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -2.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 -2.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -2.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 -2.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -1.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 -1.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9294 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6430 -1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3580 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6430 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9294 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 1.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -1.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 -1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 -1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 -1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3580 -1.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 -2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 2.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 3.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 3.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 4.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 3.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 4.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 5.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 5.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
2 45 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 49 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 29 2 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 40 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 39 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 52 1 0 0 0 0
49 50 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 60 2 0 0 0 0
58 59 2 0 0 0 0
59 62 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
M CHG 1 23 1
M END
> <DATABASE_ID>
FDB021172
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1
> <INCHI_KEY>
JSYDBTWJIIAZPU-UHFFFAOYSA-O
> <FORMULA>
C41H45O22
> <MOLECULAR_WEIGHT>
889.7828
> <EXACT_MASS>
889.240248124
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
86.926949196739
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.39
> <JCHEM_LOGP>
-0.30680000000000174
> <ALOGPS_LOGS>
-3.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.975606266665731
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.64741993644012
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615
> <JCHEM_POLAR_SURFACE_AREA>
357.81
> <JCHEM_REFRACTIVITY>
216.40130000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.49e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021172
> <GENERIC_NAME>
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxy-Z-cinnamoyl)-(->6)-b-D-glucopyranoside] 5-glucoside
$$$$