Mrv0541 02231220402D
34 33 0 0 0 0 999 V2000
15.6176 -27.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4087 -27.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5901 -29.6580 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
15.4254 -26.7990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.0219 -28.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6038 -28.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3949 -28.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0080 -29.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3919 -29.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7913 -30.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7915 -29.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9672 -25.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2430 -25.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5329 -28.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5329 -28.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6756 -28.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2430 -28.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5346 -29.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3857 -28.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3857 -28.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3998 -29.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9672 -29.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6756 -25.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5346 -25.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8245 -29.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1082 -28.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8183 -28.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 -29.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 -27.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3998 -25.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8183 -25.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 -26.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8183 -26.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1082 -25.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 1 1 0 0 0 0
5 1 2 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
9 3 1 0 0 0 0
10 3 1 0 0 0 0
11 3 1 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
13 12 1 0 0 0 0
23 12 2 0 0 0 0
24 13 1 0 0 0 0
25 14 1 0 0 0 0
15 14 2 0 0 0 0
22 16 1 0 0 0 0
21 16 2 0 0 0 0
18 17 1 0 0 0 0
22 17 1 0 0 0 0
27 18 2 0 0 0 0
20 19 1 0 0 0 0
28 19 1 0 0 0 0
29 20 2 0 0 0 0
26 21 1 0 0 0 0
30 23 1 0 0 0 0
31 24 1 0 0 0 0
26 25 1 0 0 0 0
28 27 1 0 0 0 0
32 29 1 0 0 0 0
34 30 1 0 0 0 0
33 31 2 0 0 0 0
33 32 1 0 0 0 0
8 14 1 0 0 0 0
M CHG 2 3 1 4 -1
M END
> <DATABASE_ID>
FDB023940
> <DATABASE_NAME>
foodb
> <SMILES>
CC\C=C\CC\C=C\C\C=C\CC\C=C\CC\C=C\CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/b7-6+,11-10+,14-13+,18-17+,22-21+
> <INCHI_KEY>
AOSDFVDGMYPTHD-NQXOOMTHSA-N
> <FORMULA>
C29H47NO4
> <MOLECULAR_WEIGHT>
473.6878
> <EXACT_MASS>
473.350508997
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
57.57631039731991
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
2.42
> <JCHEM_LOGP>
2.8913515608615867
> <ALOGPS_LOGS>
-7.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171787623733597
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0606012766993995
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
170.2657
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.26e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
clupanodonyl carnitine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023940
> <GENERIC_NAME>
Clupanodonyl carnitine
$$$$