Mrv0541 05061310382D
47 51 0 0 0 0 999 V2000
3.5724 -0.4125 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
4.2868 0.0000 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
-0.7145 -1.2375 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
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5063 -6.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 -6.2195 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
4.2868 0.8250 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
0.0000 -1.6500 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
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 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 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 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
3.5724 -3.7125 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
4.9543 -5.4349 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
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -6.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0583 -5.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 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
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 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
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7389 -5.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6131 -7.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 -5.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 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
3 1 1 0 0 0 0
4 2 2 0 0 0 0
11 1 2 0 0 0 0
11 2 1 0 0 0 0
12 3 2 0 0 0 0
12 4 1 0 0 0 0
13 5 2 0 0 0 0
13 6 1 0 0 0 0
14 5 1 0 0 0 0
15 6 2 0 0 0 0
16 8 1 0 0 0 0
17 7 1 0 0 0 0
18 7 1 0 0 0 0
19 14 2 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 19 1 0 0 0 0
23 11 1 0 0 0 0
24 20 1 0 0 0 0
24 22 1 0 0 0 0
25 21 1 0 0 0 0
25 23 2 0 0 0 0
27 22 1 0 0 0 0
28 26 1 0 0 0 0
29 9 1 0 0 0 0
29 10 1 0 0 0 0
29 26 1 0 0 0 0
30 9 1 0 0 0 0
31 12 1 0 0 0 0
32 13 1 0 0 0 0
33 14 1 0 0 0 0
34 17 2 0 0 0 0
35 17 1 0 0 0 0
36 18 2 0 0 0 0
37 20 1 0 0 0 0
38 21 2 0 0 0 0
39 22 1 0 0 0 0
40 26 1 0 0 0 0
41 29 1 0 0 0 0
42 8 1 0 0 0 0
42 18 1 0 0 0 0
43 10 1 0 0 0 0
43 28 1 0 0 0 0
44 15 1 0 0 0 0
44 23 1 0 0 0 0
45 16 1 0 0 0 0
45 27 1 0 0 0 0
46 24 1 0 0 0 0
46 28 1 0 0 0 0
47 25 1 0 0 0 0
47 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018182
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1(O)COC(OC2C(O)C(COC(=O)CC(O)=O)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35)
> <INCHI_KEY>
OQHJOYJQTQSHRY-UHFFFAOYSA-N
> <FORMULA>
C29H30O18
> <MOLECULAR_WEIGHT>
666.5377
> <EXACT_MASS>
666.143214156
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
62.19258754497265
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
> <ALOGPS_LOGP>
0.56
> <JCHEM_LOGP>
-0.7844151779999995
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.434299053315068
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4134195450491855
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559709709628825
> <JCHEM_POLAR_SURFACE_AREA>
288.66
> <JCHEM_REFRACTIVITY>
149.46040000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018182
> <GENERIC_NAME>
(3''-Apiosyl-6''-malonyl)astragalin
$$$$