Mrv0541 02241221572D
43 47 0 0 0 0 999 V2000
1.4280 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0003 -2.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0003 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0003 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7153 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7153 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 0.4126 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
-3.5730 0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2880 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2880 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7166 -2.4750 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
-2.1443 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4303 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7166 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7166 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4303 0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 7 2 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 42 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 41 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021716
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2
> <INCHI_KEY>
LDTDRTSKWGQBAA-UHFFFAOYSA-N
> <FORMULA>
C27H30O16
> <MOLECULAR_WEIGHT>
610.5175
> <EXACT_MASS>
610.153384912
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
58.632709462853605
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.59
> <JCHEM_LOGP>
-1.6357799270000009
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.920053102682814
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.297345226980681
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994337569
> <JCHEM_POLAR_SURFACE_AREA>
265.52
> <JCHEM_REFRACTIVITY>
139.4525
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.91e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021716
> <GENERIC_NAME>
Luteolin 7-gentiobioside
$$$$