Mrv0541 05061310502D
47 50 0 0 0 0 999 V2000
-6.7322 8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 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
0.0000 2.4750 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
-2.8579 2.4750 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
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 9.0750 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
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 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
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 6.1875 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
-4.2868 4.9500 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
-3.5724 4.5375 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 9.9000 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
-7.1447 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 5.7750 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
-2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 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
-7.5572 6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 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
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 5.7750 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
-4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
13 5 1 0 0 0 0
13 7 2 0 0 0 0
14 8 1 0 0 0 0
15 6 1 0 0 0 0
16 8 2 0 0 0 0
16 13 1 0 0 0 0
17 7 1 0 0 0 0
17 15 2 0 0 0 0
18 10 1 0 0 0 0
19 9 1 0 0 0 0
20 14 1 0 0 0 0
21 18 1 0 0 0 0
22 20 2 0 0 0 0
23 21 1 0 0 0 0
24 23 1 0 0 0 0
26 20 1 0 0 0 0
27 22 1 0 0 0 0
27 25 2 0 0 0 0
28 25 1 0 0 0 0
28 26 2 0 0 0 0
29 24 1 0 0 0 0
30 1 1 0 0 0 0
30 9 1 0 0 0 0
30 11 1 0 0 0 0
31 12 2 0 0 0 0
32 14 2 0 0 0 0
33 19 2 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 25 1 0 0 0 0
39 30 1 0 0 0 0
40 2 1 0 0 0 0
40 17 1 0 0 0 0
41 3 1 0 0 0 0
41 27 1 0 0 0 0
42 4 1 0 0 0 0
42 28 1 0 0 0 0
43 11 1 0 0 0 0
43 12 1 0 0 0 0
44 10 1 0 0 0 0
44 19 1 0 0 0 0
45 16 1 0 0 0 0
45 26 1 0 0 0 0
46 15 1 0 0 0 0
46 29 1 0 0 0 0
47 18 1 0 0 0 0
47 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018589
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC2OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C30H34O17/c1-30(39,11-43-12-31)9-19(33)44-10-18-21(34)23(36)24(37)29(47-18)46-15-6-5-13(7-17(15)40-2)16-8-14(32)20-22(35)27(41-3)25(38)28(42-4)26(20)45-16/h5-8,12,18,21,23-24,29,34-39H,9-11H2,1-4H3
> <INCHI_KEY>
PXSCZWOHLUQPMV-UHFFFAOYSA-N
> <FORMULA>
C30H34O17
> <MOLECULAR_WEIGHT>
666.5808
> <EXACT_MASS>
666.179599662
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
64.31387032747676
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate
> <ALOGPS_LOGP>
1.32
> <JCHEM_LOGP>
-0.1308342273333314
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.357752991750408
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.629051963920841
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2388592062561354
> <JCHEM_POLAR_SURFACE_AREA>
246.4299999999999
> <JCHEM_REFRACTIVITY>
155.2627
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018589
> <GENERIC_NAME>
Sudachiin B
$$$$