Mrv0541 02241223302D
53 58 0 0 0 0 999 V2000
-6.2609 1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9754 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9754 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 1.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6899 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 -1.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4031 -2.3645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6886 -1.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6886 -1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4031 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9741 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9754 -3.6020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9754 -4.4270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2609 -4.8395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5464 -4.4270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5464 -3.6020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8319 -4.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 -5.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6898 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6899 -4.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4984 -6.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9109 -7.0936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4984 -7.8080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6733 -7.8080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2609 -7.0936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6734 -6.3791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4359 -7.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2608 -8.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9109 -8.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7359 -7.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1483 -7.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
1 6 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
8 9 1 0 0 0 0
9 10 2 0 0 0 0
7 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
14 15 2 0 0 0 0
15 16 1 0 0 0 0
12 16 2 0 0 0 0
8 17 2 0 0 0 0
9 18 1 0 0 0 0
2 19 1 0 0 0 0
4 20 1 0 0 0 0
16 21 1 0 0 0 0
27 18 1 1 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
26 27 1 0 0 0 0
22 27 1 0 0 0 0
26 28 1 6 0 0 0
25 29 1 1 0 0 0
24 30 1 6 0 0 0
23 31 1 1 0 0 0
31 32 1 0 0 0 0
38 32 1 1 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
37 38 1 0 0 0 0
33 38 1 0 0 0 0
37 39 1 6 0 0 0
36 40 1 6 0 0 0
34 41 1 6 0 0 0
35 42 1 1 0 0 0
48 40 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
M END
> <DATABASE_ID>
FDB000165
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
> <INCHI_KEY>
MFIXKYXSBNIMPX-PBVGSPQASA-N
> <FORMULA>
C33H40O20
> <MOLECULAR_WEIGHT>
756.6587
> <EXACT_MASS>
756.21129372
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
71.23362655446789
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.59
> <JCHEM_LOGP>
-2.336031298999999
> <ALOGPS_LOGS>
-1.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.440101121778923
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889124765395
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345029468
> <JCHEM_POLAR_SURFACE_AREA>
324.44
> <JCHEM_REFRACTIVITY>
170.57750000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.88e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000165
> <GENERIC_NAME>
Kaempferol 3-O-glucosyl-rhamnosyl-glucoside
$$$$