Mrv1533007131517152D
49 53 0 0 1 0 999 V2000
7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 3 2 0 0 0 0
15 1 2 0 0 0 0
15 2 1 0 0 0 0
15 3 1 0 0 0 0
16 4 2 0 0 0 0
16 5 1 0 0 0 0
17 6 2 0 0 0 0
17 7 1 0 0 0 0
18 8 2 0 0 0 0
18 9 1 0 0 0 0
19 11 1 0 0 0 0
19 12 1 0 0 0 0
20 13 2 0 0 0 0
21 11 2 0 0 0 0
21 20 1 0 0 0 0
22 12 2 0 0 0 0
22 20 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 1 0 0 0
25 10 1 0 0 0 0
26 24 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 16 1 0 0 0 0
29 23 2 0 0 0 0
30 28 1 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 19 2 0 0 0 0
34 21 1 0 0 0 0
35 25 2 0 0 0 0
26 36 1 6 0 0 0
27 37 1 6 0 0 0
28 38 1 6 0 0 0
39 14 1 0 0 0 0
39 25 1 0 0 0 0
40 22 1 0 0 0 0
40 29 1 0 0 0 0
41 23 1 0 0 0 0
30 41 1 1 0 0 0
42 24 1 0 0 0 0
42 30 1 0 0 0 0
43 3 1 0 0 0 0
44 10 1 0 0 0 0
24 45 1 6 0 0 0
26 46 1 1 0 0 0
27 47 1 6 0 0 0
28 48 1 1 0 0 0
30 49 1 6 0 0 0
M END
> <DATABASE_ID>
FDB031089
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC[C@@]1([H])O[C@@]([H])(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30-32,34,36-38H,14H2/b10-3+/t24-,26-,27+,28-,30-/m1/s1
> <INCHI_KEY>
CKTUEGXAYUQFCF-OTDDKLKWSA-N
> <FORMULA>
C30H26O12
> <MOLECULAR_WEIGHT>
578.526
> <EXACT_MASS>
578.142426277
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
57.86468516898613
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-oxo-7H-chromen-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
2.38
> <JCHEM_LOGP>
1.597545565666667
> <ALOGPS_LOGS>
-3.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.595423336834724
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.618353087409023
> <JCHEM_PKA_STRONGEST_BASIC>
2.707874788568701
> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997
> <JCHEM_REFRACTIVITY>
150.84910000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB031089
> <GENERIC_NAME>
pelargonidin 3-O-β-D-p-coumaroylglucoside
$$$$