Mrv0541 05061309342D
39 41 0 0 0 0 999 V2000
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 -5.8402 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 -4.1250 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
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 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
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 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
7.1447 -4.1250 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
2.1434 -2.8875 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 -3.7125 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
6.4302 -5.3625 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
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 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
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 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
1.7062 -4.4121 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
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 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
3.5724 -0.4125 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
0.8817 -4.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 -3.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 -5.1406 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
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 3 2 0 0 0 0
8 4 2 0 0 0 0
9 5 2 0 0 0 0
10 6 2 0 0 0 0
15 3 1 0 0 0 0
15 5 1 0 0 0 0
15 11 2 0 0 0 0
16 4 1 0 0 0 0
16 6 1 0 0 0 0
16 12 2 0 0 0 0
17 7 1 0 0 0 0
18 8 1 0 0 0 0
19 11 1 0 0 0 0
19 17 2 0 0 0 0
20 13 1 0 0 0 0
21 12 1 0 0 0 0
21 18 2 0 0 0 0
22 14 1 0 0 0 0
23 9 1 0 0 0 0
24 10 1 0 0 0 0
25 20 1 0 0 0 0
25 22 1 0 0 0 0
27 13 1 0 0 0 0
27 14 1 0 0 0 0
27 26 1 0 0 0 0
28 17 1 0 0 0 0
29 18 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 23 2 0 0 0 0
33 24 2 0 0 0 0
34 26 2 0 0 0 0
35 27 1 0 0 0 0
36 1 1 0 0 0 0
36 21 1 0 0 0 0
37 2 1 0 0 0 0
37 26 1 0 0 0 0
38 22 1 0 0 0 0
38 23 1 0 0 0 0
39 24 1 0 0 0 0
39 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016083
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C1(O)CC(O)C(OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5-,10-6-
> <INCHI_KEY>
RTLCSWCXZWROFK-OZDSWYPASA-N
> <FORMULA>
C27H28O12
> <MOLECULAR_WEIGHT>
544.504
> <EXACT_MASS>
544.15807636
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
52.62750187777022
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate
> <ALOGPS_LOGP>
2.35
> <JCHEM_LOGP>
2.450018428666666
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.950856825029973
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.122152272650792
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2468836164082333
> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999994
> <JCHEM_REFRACTIVITY>
136.01559999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016083
> <GENERIC_NAME>
Methyl 3,4-dicaffeoylquinate
$$$$