Mrv0541 05061307182D
38 40 0 0 0 0 999 V2000
-3.5724 2.8875 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
-0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 6.6000 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
-2.1434 5.3625 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
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6000 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
-0.7145 7.0125 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
-2.1434 4.5375 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
-1.4289 3.3000 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
-3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 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
-2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.0125 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
-0.7145 7.8375 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
-5.0013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 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
-1.4289 4.1250 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
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 2 0 0 0 0
6 2 2 0 0 0 0
7 4 2 0 0 0 0
12 2 1 0 0 0 0
12 4 1 0 0 0 0
12 9 2 0 0 0 0
13 3 1 0 0 0 0
13 8 2 0 0 0 0
13 10 1 0 0 0 0
14 5 1 0 0 0 0
15 6 1 0 0 0 0
16 8 1 0 0 0 0
16 14 2 0 0 0 0
17 9 1 0 0 0 0
17 15 2 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 7 1 0 0 0 0
21 19 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 18 1 0 0 0 0
25 23 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 16 1 0 0 0 0
30 20 2 0 0 0 0
31 21 1 0 0 0 0
32 22 1 0 0 0 0
33 23 1 0 0 0 0
34 24 2 0 0 0 0
35 1 1 0 0 0 0
35 24 1 0 0 0 0
36 18 1 0 0 0 0
36 20 1 0 0 0 0
37 17 1 0 0 0 0
37 25 1 0 0 0 0
38 19 1 0 0 0 0
38 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011821
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C25H28O13/c1-35-24(34)18(10-13-3-5-14(27)16(29)8-13)36-20(30)7-4-12-2-6-15(28)17(9-12)37-25-23(33)22(32)21(31)19(11-26)38-25/h2-9,18-19,21-23,25-29,31-33H,10-11H2,1H3/b7-4-
> <INCHI_KEY>
FTNAQWBISUHBPD-DAXSKMNVSA-N
> <FORMULA>
C25H28O13
> <MOLECULAR_WEIGHT>
536.482
> <EXACT_MASS>
536.152990982
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
50.21409266931642
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate
> <ALOGPS_LOGP>
1.05
> <JCHEM_LOGP>
0.8819522436666676
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.848814613047047
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.145598588001265
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354911903
> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996
> <JCHEM_REFRACTIVITY>
127.86359999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011821
> <GENERIC_NAME>
Salviaflaside methyl ester
$$$$