Mrv0541 05061312452D
28 29 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
2.8579 5.7750 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
-0.7145 3.7125 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
1.4289 4.9500 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
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
3 1 1 0 0 0 0
7 3 2 0 0 0 0
8 4 1 0 0 0 0
8 7 1 0 0 0 0
9 6 2 0 0 0 0
9 8 1 0 0 0 0
10 5 1 0 0 0 0
11 4 1 0 0 0 0
12 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 9 1 0 0 0 0
16 7 1 0 0 0 0
17 14 1 0 0 0 0
18 5 1 0 0 0 0
19 11 2 0 0 0 0
20 11 1 0 0 0 0
21 12 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 15 2 0 0 0 0
25 2 1 0 0 0 0
25 15 1 0 0 0 0
26 6 1 0 0 0 0
26 16 1 0 0 0 0
27 10 1 0 0 0 0
27 17 1 0 0 0 0
28 16 1 0 0 0 0
28 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021533
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C/C)C1CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3-
> <INCHI_KEY>
XSCVKBFEPYGZSL-CLTKARDFSA-N
> <FORMULA>
C17H24O11
> <MOLECULAR_WEIGHT>
404.3659
> <EXACT_MASS>
404.13186161
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
39.06746073900072
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3Z)-3-ethylidene-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid
> <ALOGPS_LOGP>
-1.32
> <JCHEM_LOGP>
-1.4406219793333332
> <ALOGPS_LOGS>
-1.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.255768269170022
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8310399188802853
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235
> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998
> <JCHEM_REFRACTIVITY>
90.1197
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.83e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3Z)-3-ethylidene-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021533
> <GENERIC_NAME>
Oleoside 11-methyl ester
$$$$