Mrv0541 02241212262D
66 72 0 0 0 0 999 V2000
-2.8286 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 -0.7955 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.3996 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 -3.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 -4.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2668 -4.5889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6793 -3.8745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2668 -3.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4418 -3.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0293 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -5.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 -5.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 -3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -3.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 -3.6831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9720 -4.5081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2575 -4.9206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5431 -4.5081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5431 -3.6831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8286 -4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 -3.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 -4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -5.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4009 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5102 -6.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5102 -7.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -7.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0812 -7.3659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0812 -6.5409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7957 -6.1284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7957 -5.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 -6.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 -7.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2246 -7.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -11.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 -11.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 -12.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -12.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5102 -12.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5102 -11.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -13.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 -12.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -10.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 -9.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 -9.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -8.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 -8.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
7 6 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
2 17 1 0 0 0 0
4 18 1 0 0 0 0
9 28 1 0 0 0 0
12 19 1 0 0 0 0
19 20 1 0 0 0 0
16 21 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 1 0 0 0
25 24 1 0 0 0 0
24 31 1 6 0 0 0
25 26 1 0 0 0 0
25 32 1 1 0 0 0
26 27 1 0 0 0 0
26 29 1 6 0 0 0
27 28 1 1 0 0 0
30 50 1 0 0 0 0
38 18 1 1 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 6 0 0 0
34 40 1 1 0 0 0
35 41 1 6 0 0 0
36 42 1 1 0 0 0
40 43 1 0 0 0 0
44 45 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
44 49 1 0 0 0 0
49 50 1 1 0 0 0
48 51 1 6 0 0 0
47 52 1 6 0 0 0
46 65 1 1 0 0 0
45 53 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
54 59 1 0 0 0 0
57 60 1 0 0 0 0
56 61 1 0 0 0 0
54 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
FDB001588
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2OC(C)[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C43H48O23/c1-16-39(66-30(49)8-4-17-3-6-21(46)23(48)9-17)35(54)38(57)41(60-16)59-15-29-32(51)34(53)37(56)43(65-29)63-27-13-20-24(61-40(27)18-5-7-22(47)26(10-18)58-2)11-19(45)12-25(20)62-42-36(55)33(52)31(50)28(14-44)64-42/h3-13,16,28-29,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16?,28-,29-,31-,32-,33+,34+,35+,36-,37-,38-,39+,41-,42-,43-/m1/s1
> <INCHI_KEY>
SCVFLLBHUQLDKD-NWPQTXLWSA-O
> <FORMULA>
C43H49O23
> <MOLECULAR_WEIGHT>
933.8354
> <EXACT_MASS>
933.266462874
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
91.07221002203796
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.69
> <JCHEM_LOGP>
-0.14640000000000386
> <ALOGPS_LOGS>
-3.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.337430930872925
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660265760921759
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915458548520688
> <JCHEM_POLAR_SURFACE_AREA>
367.04
> <JCHEM_REFRACTIVITY>
227.28330000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001588
> <GENERIC_NAME>
Peonidin 3-caffeoyl-rutinoside 5-glucoside
$$$$