Mrv0541 05061309332D
36 40 0 0 0 0 999 V2000
-3.3000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 4 2 0 0 0 0
9 5 2 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
13 12 1 0 0 0 0
14 6 1 0 0 0 0
16 10 2 0 0 0 0
17 11 2 0 0 0 0
18 12 2 0 0 0 0
18 16 1 0 0 0 0
19 13 2 0 0 0 0
19 17 1 0 0 0 0
20 14 1 0 0 0 0
20 15 1 0 0 0 0
21 9 1 0 0 0 0
22 8 1 0 0 0 0
23 15 1 0 0 0 0
24 7 2 0 0 0 0
25 10 1 0 0 0 0
26 11 1 0 0 0 0
27 14 1 0 0 0 0
28 15 1 0 0 0 0
29 21 2 0 0 0 0
30 22 2 0 0 0 0
31 3 1 0 0 0 0
31 16 1 0 0 0 0
32 6 1 0 0 0 0
32 23 1 0 0 0 0
33 7 1 0 0 0 0
33 20 1 0 0 0 0
34 18 1 0 0 0 0
34 21 1 0 0 0 0
35 19 1 0 0 0 0
35 22 1 0 0 0 0
36 17 1 0 0 0 0
36 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016069
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(OC(C)=O)C3O)C(=O)OC1=C24
> <INCHI_IDENTIFIER>
InChI=1S/C23H20O13/c1-6-14(27)20(33-7(2)24)15(28)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3
> <INCHI_KEY>
ULZKIGKDWCAPHH-UHFFFAOYSA-N
> <FORMULA>
C23H20O13
> <MOLECULAR_WEIGHT>
504.3971
> <EXACT_MASS>
504.090390726
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
46.91163342684304
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl acetate
> <ALOGPS_LOGP>
1.55
> <JCHEM_LOGP>
0.3817837576666659
> <ALOGPS_LOGS>
-2.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.498351585159322
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8021947106666465
> <JCHEM_PKA_STRONGEST_BASIC>
-3.626985845753782
> <JCHEM_POLAR_SURFACE_AREA>
187.50999999999993
> <JCHEM_REFRACTIVITY>
114.84209999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016069
> <GENERIC_NAME>
3-Methylellagic acid 8-(3-acetylrhamnoside)
$$$$