Mrv0541 05061311302D
35 37 0 0 0 0 999 V2000
-0.7346 -9.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 -9.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 -9.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3521 -8.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 -7.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8906 -9.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 -8.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 -8.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -7.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 -8.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -8.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 -4.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3889 -5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -6.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 0.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5081 -7.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -9.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 -7.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 -3.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2094 -5.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 -6.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 -0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 -6.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -5.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
9 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
10 5 1 0 0 0 0
11 4 1 0 0 0 0
12 5 2 0 0 0 0
13 6 1 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 7 1 0 0 0 0
22 8 1 0 0 0 0
22 19 1 0 0 0 0
23 7 1 0 0 0 0
24 10 1 0 0 0 0
25 11 1 0 0 0 0
26 15 2 0 0 0 0
27 16 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 22 1 0 0 0 0
32 6 1 0 0 0 0
32 21 1 0 0 0 0
33 8 1 0 0 0 0
33 21 1 0 0 0 0
34 12 1 0 0 0 0
34 20 1 0 0 0 0
35 13 1 0 0 0 0
35 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019592
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O13/c1-3-9(2)15(26)14-11(25)4-10(24)5-12(14)34-20-18(29)17(28)16(27)13(35-20)6-32-21-19(30)22(31,7-23)8-33-21/h4-5,9,13,16-21,23-25,27-31H,3,6-8H2,1-2H3
> <INCHI_KEY>
MXXCYHQPSVRPOP-UHFFFAOYSA-N
> <FORMULA>
C22H32O13
> <MOLECULAR_WEIGHT>
504.4817
> <EXACT_MASS>
504.18429111
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
49.03504876023261
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(2-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,6-dihydroxyphenyl)-2-methylbutan-1-one
> <ALOGPS_LOGP>
-0.83
> <JCHEM_LOGP>
-0.5862789933333334
> <ALOGPS_LOGS>
-1.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.764741989038077
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.89304067200768
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214
> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999993
> <JCHEM_REFRACTIVITY>
115.02049999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,6-dihydroxyphenyl)-2-methylbutan-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019592
> <GENERIC_NAME>
(S)-Multifidol 2-[apiosyl-(1->6)-glucoside]
$$$$