Mrv0541 05061305532D
29 30 0 0 0 0 999 V2000
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 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
0.7145 3.7125 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
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 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
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 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
4.2868 0.8250 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
2.1434 4.5375 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
8 4 2 0 0 0 0
9 5 1 0 0 0 0
9 8 1 0 0 0 0
10 7 2 0 0 0 0
10 9 1 0 0 0 0
11 6 1 0 0 0 0
12 5 1 0 0 0 0
13 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 10 1 0 0 0 0
17 8 1 0 0 0 0
18 15 1 0 0 0 0
19 6 1 0 0 0 0
20 12 2 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
23 15 1 0 0 0 0
24 16 2 0 0 0 0
25 2 1 0 0 0 0
25 12 1 0 0 0 0
26 3 1 0 0 0 0
26 16 1 0 0 0 0
27 7 1 0 0 0 0
27 17 1 0 0 0 0
28 11 1 0 0 0 0
28 18 1 0 0 0 0
29 17 1 0 0 0 0
29 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003414
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)CC1\C(=C\C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-
> <INCHI_KEY>
KYVUMEGNMQDSHO-YWEYNIOJSA-N
> <FORMULA>
C18H26O11
> <MOLECULAR_WEIGHT>
418.3924
> <EXACT_MASS>
418.147511674
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
41.290440700299484
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (3Z)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
> <ALOGPS_LOGP>
-0.74
> <JCHEM_LOGP>
-1.2947279233333333
> <ALOGPS_LOGS>
-1.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.206649151336707
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9408775563446685
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235
> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998
> <JCHEM_REFRACTIVITY>
94.88879999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003414
> <GENERIC_NAME>
Oleoside dimethyl ester
$$$$