Mrv0541 09251202062D
53 58 0 0 0 0 999 V2000
-7.1203 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8347 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8347 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5492 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 -2.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8347 -2.4290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8347 -3.2540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1202 -3.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4058 -3.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4058 -2.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6913 -2.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6912 -3.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1201 -4.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5491 -3.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5492 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 0.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -0.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2624 -1.1913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5479 -0.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5479 0.0462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2624 0.4587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2624 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 -1.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -2.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 -1.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5824 -0.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 -0.2161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3589 0.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7850 1.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6098 1.1967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0086 0.4745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8334 0.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 1.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 1.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 -0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2636 -2.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
8 17 2 0 0 0 0
4 18 1 0 0 0 0
16 19 1 0 0 0 0
2 20 1 0 0 0 0
9 38 1 0 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
26 27 1 1 0 0 0
25 28 1 6 0 0 0
24 29 1 1 0 0 0
23 30 1 6 0 0 0
22 31 1 1 0 0 0
41 27 1 0 0 0 0
32 33 1 0 0 0 0
32 37 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
37 38 1 1 0 0 0
36 48 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
42 43 1 0 0 0 0
42 47 1 0 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 1 0 0 0
46 49 1 6 0 0 0
45 50 1 6 0 0 0
44 51 1 1 0 0 0
43 52 1 6 0 0 0
31 53 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016672
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)23(42)27(46)32(48-10)53-30-25(44)21(40)17(9-47-31-26(45)24(43)20(39)16(8-34)50-31)51-33(30)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1
> <INCHI_KEY>
PSVKHLFIIZQISP-CFRIXVKNSA-N
> <FORMULA>
C33H40O20
> <MOLECULAR_WEIGHT>
756.6587
> <EXACT_MASS>
756.21129372
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
71.60315437917532
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.58
> <JCHEM_LOGP>
-2.336031298999999
> <ALOGPS_LOGS>
-1.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.440141353854635
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4338884341931415
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067042170996
> <JCHEM_POLAR_SURFACE_AREA>
324.44
> <JCHEM_REFRACTIVITY>
170.57750000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016672
> <GENERIC_NAME>
Kaempferol 3-(2G-rhamnosylgentiobioside)
$$$$