Mrv0541 02241223292D
66 72 0 0 0 0 999 V2000
-1.0209 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0209 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 0.4228 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.7497 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 -1.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 -2.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8931 -3.2794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1786 -3.6919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4642 -3.2794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4642 -2.4544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7497 -3.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -4.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 -3.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 -2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 -2.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 -3.2680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1021 -3.6805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8165 -3.2680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8165 -2.4430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1020 -2.0305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5310 -2.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 -3.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 -4.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 -3.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 -4.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 -2.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5935 -2.7450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0060 -2.0305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5935 -1.3160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7685 -1.3160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3560 -2.0305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3560 -0.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0060 -0.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 -2.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0060 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6889 -4.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4033 -4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4033 -5.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6889 -5.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9744 -5.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9744 -4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1178 -5.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2599 -4.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2599 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5455 -3.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5455 -2.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1178 -4.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8323 -4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
17 18 1 0 0 0 0
7 20 1 0 0 0 0
26 9 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
21 26 1 0 0 0 0
25 27 1 6 0 0 0
24 28 1 1 0 0 0
23 29 1 6 0 0 0
22 30 1 1 0 0 0
30 31 1 0 0 0 0
37 20 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
32 37 1 0 0 0 0
36 38 1 6 0 0 0
35 39 1 1 0 0 0
34 40 1 6 0 0 0
33 41 1 1 0 0 0
41 42 1 0 0 0 0
48 38 1 1 0 0 0
43 44 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
43 48 1 0 0 0 0
47 49 1 6 0 0 0
46 50 1 1 0 0 0
45 51 1 6 0 0 0
44 52 1 1 0 0 0
52 53 1 0 0 0 0
63 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
56 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
55 65 1 0 0 0 0
65 66 1 0 0 0 0
M CHG 1 5 1
M END
> <DATABASE_ID>
FDB001725
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1
> <INCHI_KEY>
UGTGIJBSJYTLCT-FRWPPZSRSA-O
> <FORMULA>
C43H49O23
> <MOLECULAR_WEIGHT>
933.8354
> <EXACT_MASS>
933.266462874
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
90.19418276782869
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.02
> <JCHEM_LOGP>
-0.9476000000000032
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.356587852358242
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.659731634376236
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678642069786517
> <JCHEM_POLAR_SURFACE_AREA>
367.04
> <JCHEM_REFRACTIVITY>
226.84610000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.57e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-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>
FDB001725
> <GENERIC_NAME>
Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)
$$$$