Mrv0541 05061310022D
42 46 0 0 0 0 999 V2000
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 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 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 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
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 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
-1.4289 3.3000 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 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
-2.8579 2.4750 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
10 1 2 0 0 0 0
10 2 1 0 0 0 0
11 3 2 0 0 0 0
11 4 1 0 0 0 0
12 5 2 0 0 0 0
12 6 1 0 0 0 0
13 5 1 0 0 0 0
14 7 1 0 0 0 0
15 7 2 0 0 0 0
15 10 1 0 0 0 0
16 6 2 0 0 0 0
17 8 1 0 0 0 0
18 9 1 0 0 0 0
19 13 2 0 0 0 0
19 14 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 18 1 0 0 0 0
25 22 1 0 0 0 0
26 24 1 0 0 0 0
27 23 1 0 0 0 0
28 8 1 0 0 0 0
29 9 1 0 0 0 0
30 11 1 0 0 0 0
31 13 1 0 0 0 0
32 14 2 0 0 0 0
33 20 1 0 0 0 0
34 21 1 0 0 0 0
35 22 1 0 0 0 0
36 23 1 0 0 0 0
37 24 1 0 0 0 0
38 12 1 0 0 0 0
38 26 1 0 0 0 0
39 15 1 0 0 0 0
39 16 1 0 0 0 0
40 17 1 0 0 0 0
40 27 1 0 0 0 0
41 18 1 0 0 0 0
41 26 1 0 0 0 0
42 25 1 0 0 0 0
42 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017005
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)OC2CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2
> <INCHI_KEY>
YONLJLRPNAUKHY-UHFFFAOYSA-N
> <FORMULA>
C27H30O15
> <MOLECULAR_WEIGHT>
594.5181
> <EXACT_MASS>
594.15847029
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
58.10539596868989
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.54
> <JCHEM_LOGP>
-1.3322146053333341
> <ALOGPS_LOGS>
-2.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.933224400441443
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305474723176097
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981386860063827
> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994
> <JCHEM_REFRACTIVITY>
137.47159999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017005
> <GENERIC_NAME>
Apigenin 7-[galactosyl-(1->4)-mannoside]
$$$$