Mrv0541 05061312132D
28 28 0 0 0 0 999 V2000
-1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.4250 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
0.7145 7.0125 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
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 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
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 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 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
5 4 3 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 3 0 0 0 0
12 8 1 0 0 0 0
12 10 1 0 0 0 0
13 3 1 0 0 0 0
13 9 1 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
16 14 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 11 1 0 0 0 0
21 12 1 0 0 0 0
22 15 2 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
25 18 1 0 0 0 0
26 2 1 0 0 0 0
26 15 1 0 0 0 0
27 13 1 0 0 0 0
27 19 1 0 0 0 0
28 14 1 0 0 0 0
28 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020732
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)CC(O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O9/c1-3-13(9-7-5-4-6-8-12(21)10-15(22)26-2)27-19-18(25)17(24)16(23)14(11-20)28-19/h3,12-14,16-21,23-25H,1,6,8,10-11H2,2H3
> <INCHI_KEY>
UOPMCWHYLKOBAX-UHFFFAOYSA-N
> <FORMULA>
C19H26O9
> <MOLECULAR_WEIGHT>
398.4043
> <EXACT_MASS>
398.15768243
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
41.73814403479309
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodec-11-en-6,8-diynoate
> <ALOGPS_LOGP>
0.02
> <JCHEM_LOGP>
-0.5869228030000002
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.19268787015729
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207693488069113
> <JCHEM_PKA_STRONGEST_BASIC>
-2.812882230342934
> <JCHEM_POLAR_SURFACE_AREA>
145.91
> <JCHEM_REFRACTIVITY>
97.50589999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodec-11-en-6,8-diynoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020732
> <GENERIC_NAME>
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside
$$$$