Mrv0541 02241217032D
36 35 0 0 0 0 999 V2000
-6.0755 0.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3608 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6460 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9312 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0722 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2165 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3608 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0755 -0.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6460 1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0722 1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7902 -0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5065 0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7888 -1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2212 -0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9373 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6522 -0.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9387 1.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7904 0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5065 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7890 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2213 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9375 -0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6522 0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9389 -1.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 30 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
M END
> <DATABASE_ID>
FDB002208
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)\C=C\C(O)=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+
> <INCHI_KEY>
AHOSPPOAEYRVLQ-WQNLBOQCSA-N
> <FORMULA>
C28H38O8
> <MOLECULAR_WEIGHT>
502.5965
> <EXACT_MASS>
502.256668192
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
55.91573139526555
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoic acid
> <ALOGPS_LOGP>
5.95
> <JCHEM_LOGP>
6.254820942666667
> <ALOGPS_LOGS>
-6.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8925050225024975
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.290445031206335
> <JCHEM_PKA_STRONGEST_BASIC>
-6.543760734989141
> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002
> <JCHEM_REFRACTIVITY>
142.79160000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.18e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002208
> <GENERIC_NAME>
Cavipetin B
$$$$