Mrv0541 10251205002D
66 72 0 0 1 0 999 V2000
-0.9258 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6331 -0.5570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2425 -0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3402 -0.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6331 -1.3734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4852 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 -1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 1.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0474 -0.5570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3402 -1.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9258 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0474 -1.3734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7580 -0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3368 -2.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2162 1.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9440 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 -1.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -0.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9473 0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 2.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 1.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8102 2.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 -2.6090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6341 -3.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 -3.0165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6319 -3.8345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2161 -3.8339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4900 -2.6084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 -4.2422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3418 -4.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4930 -4.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9239 -5.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 -5.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 -7.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -7.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -8.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 -9.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 -8.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 -7.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 -10.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 -6.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -6.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -5.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -5.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 1.9383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5257 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2320 2.3478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2352 0.7148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9413 1.9417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2319 3.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9415 1.1242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2370 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6460 2.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6526 0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9464 -0.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 -9.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 -10.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 6 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 1 0 0 0
12 18 1 1 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 6 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
30 31 1 0 0 0 0
9 14 1 0 0 0 0
12 16 1 0 0 0 0
20 24 2 0 0 0 0
29 30 1 0 0 0 0
32 13 1 1 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 6 0 0 0
35 38 1 0 0 0 0
35 39 1 1 0 0 0
36 40 1 1 0 0 0
38 41 1 6 0 0 0
39 42 1 0 0 0 0
36 38 1 0 0 0 0
52 42 1 0 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
43 48 1 0 0 0 0
46 49 1 0 0 0 0
43 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
54 31 1 1 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
56 58 1 0 0 0 0
56 59 1 6 0 0 0
57 60 1 0 0 0 0
57 61 1 1 0 0 0
58 62 1 1 0 0 0
60 63 1 6 0 0 0
61 64 1 0 0 0 0
58 60 1 0 0 0 0
45 65 1 0 0 0 0
65 66 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001705
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-3+/t25-,26-,27-,31-,32-,33-,35+,36+,37+,38-,39-,40+,41-,42-,43+/m1/s1
> <INCHI_KEY>
NKQNBGQKLCZRCJ-DWUJRBQCSA-N
> <FORMULA>
C43H48O23
> <MOLECULAR_WEIGHT>
932.8274
> <EXACT_MASS>
932.258637842
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
90.19720805502044
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
0.69
> <JCHEM_LOGP>
-1.5168813796666654
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.85202781774077
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197793276471162
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559951456382347
> <JCHEM_POLAR_SURFACE_AREA>
370.9700000000001
> <JCHEM_REFRACTIVITY>
218.60170000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001705
> <GENERIC_NAME>
Isovitexin 2''-(6'''-(E)-feruloylglucoside) 4'-glucoside
$$$$