Mrv0541 05061310502D
39 42 0 0 0 0 999 V2000
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 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
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.0750 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 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 2 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 7 2 0 0 0 0
15 10 2 0 0 0 0
15 12 1 0 0 0 0
16 8 2 0 0 0 0
16 14 1 0 0 0 0
17 7 1 0 0 0 0
18 8 1 0 0 0 0
18 17 2 0 0 0 0
19 11 1 0 0 0 0
20 9 1 0 0 0 0
21 9 1 0 0 0 0
22 14 1 0 0 0 0
22 15 1 0 0 0 0
23 19 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 20 2 0 0 0 0
28 20 1 0 0 0 0
29 21 2 0 0 0 0
30 22 2 0 0 0 0
31 23 1 0 0 0 0
32 24 1 0 0 0 0
33 25 1 0 0 0 0
34 1 1 0 0 0 0
34 13 1 0 0 0 0
35 2 1 0 0 0 0
35 17 1 0 0 0 0
36 10 1 0 0 0 0
36 16 1 0 0 0 0
37 11 1 0 0 0 0
37 21 1 0 0 0 0
38 18 1 0 0 0 0
38 26 1 0 0 0 0
39 19 1 0 0 0 0
39 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018585
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=C(OC)C=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)
> <INCHI_KEY>
HOWDEROVXAADRI-UHFFFAOYSA-N
> <FORMULA>
C26H26O13
> <MOLECULAR_WEIGHT>
546.4768
> <EXACT_MASS>
546.137340918
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
53.45596600851317
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
> <ALOGPS_LOGP>
1.14
> <JCHEM_LOGP>
0.7839462646666662
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.201579990190467
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.350229586579688
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103045628454
> <JCHEM_POLAR_SURFACE_AREA>
187.50999999999993
> <JCHEM_REFRACTIVITY>
128.28749999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[6-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018585
> <GENERIC_NAME>
Afrormosin 7-(6-malonylglucoside)
$$$$