Mrv0541 02241209292D
55 60 0 0 0 0 999 V2000
-0.4871 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 -2.6731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9155 -2.2607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6305 -2.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 -1.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 -1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9155 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 -1.4357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2266 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 -0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 1.4515 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.2020 -3.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 1.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 -0.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 -1.0233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3699 -1.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 -2.2607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6564 -2.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 -3.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 -1.4357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7985 -2.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5135 -2.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 2.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 3.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 -2.6731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0849 -3.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2285 2.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -3.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -3.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -4.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -5.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -5.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 -6.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 -7.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -7.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -7.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -6.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -8.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 -2.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5131 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 21 1 1 0 0 0
3 4 1 6 0 0 0
3 7 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 40 1 0 0 0 0
27 28 1 0 0 0 0
28 44 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 40 1 0 0 0 0
32 33 1 0 0 0 0
32 37 2 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 42 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 6 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
50 53 1 0 0 0 0
51 52 2 0 0 0 0
1 54 1 0 0 0 0
29 55 1 6 0 0 0
24 23 1 1 0 0 0
M CHG 1 20 1
M END
> <DATABASE_ID>
FDB017312
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)=CC(O)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C38H40O17/c1-17-31(44)32(45)28(15-39)54-37(17)52-25-13-21(41)12-24-22(25)14-27(36(51-24)19-6-9-23(42)26(11-19)49-2)53-38-35(48)34(47)33(46)29(55-38)16-50-30(43)10-5-18-3-7-20(40)8-4-18/h3-14,17,28-29,31-35,37-39,44-48H,15-16H2,1-2H3,(H2-,40,41,42,43)/p+1/t17?,28?,29-,31-,32-,33-,34+,35-,37-,38-/m1/s1
> <INCHI_KEY>
UYFNRLODXGXIBD-VEMHFVEPSA-O
> <FORMULA>
C38H41O17
> <MOLECULAR_WEIGHT>
769.7219
> <EXACT_MASS>
769.234374886
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
76.98549626278424
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
2.77
> <JCHEM_LOGP>
2.491299999999999
> <ALOGPS_LOGS>
-4.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.358345377172359
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6626386300682885
> <JCHEM_PKA_STRONGEST_BASIC>
-3.356036606292041
> <JCHEM_POLAR_SURFACE_AREA>
267.65999999999997
> <JCHEM_REFRACTIVITY>
197.5453
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.07e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017312
> <GENERIC_NAME>
Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside
$$$$