Mrv0541 05061309202D
34 35 0 0 0 0 999 V2000
2.8579 5.7750 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 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 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
0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 5.1430 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
-1.4289 7.4250 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
-2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 6.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8986 5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 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 3.7125 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
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 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 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 6.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 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
0.9327 7.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1620 6.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 3.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 2.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
14 13 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 1 2 0 0 0 0
19 2 1 0 0 0 0
20 3 2 0 0 0 0
20 4 1 0 0 0 0
21 5 2 0 0 0 0
21 9 1 0 0 0 0
22 6 1 0 0 0 0
22 10 2 0 0 0 0
23 11 1 0 0 0 0
23 19 1 0 0 0 0
24 12 1 0 0 0 0
24 20 1 0 0 0 0
25 13 1 0 0 0 0
25 21 1 0 0 0 0
26 14 1 0 0 0 0
26 22 1 0 0 0 0
27 15 1 0 0 0 0
28 16 1 0 0 0 0
29 7 1 0 0 0 0
29 17 1 0 0 0 0
29 23 1 0 0 0 0
29 25 1 0 0 0 0
30 8 1 0 0 0 0
30 18 1 0 0 0 0
30 24 1 0 0 0 0
30 26 1 0 0 0 0
31 27 2 0 0 0 0
32 27 1 0 0 0 0
33 28 2 0 0 0 0
34 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015728
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=C)C1CCC(=C)C(CCC2C(C)=CCC(C(C)=C)C2(C)CCC(O)=O)C1(C)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)
> <INCHI_KEY>
SYTWWAZKYVYTTQ-UHFFFAOYSA-N
> <FORMULA>
C30H46O4
> <MOLECULAR_WEIGHT>
470.6838
> <EXACT_MASS>
470.33960996
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
55.18946766830627
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2-{2-[6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl)propanoic acid
> <ALOGPS_LOGP>
6.35
> <JCHEM_LOGP>
6.919794826333334
> <ALOGPS_LOGS>
-5.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.91781871363391
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.315758722305947
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
138.96529999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.00e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{2-[6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015728
> <GENERIC_NAME>
Lansic acid
$$$$