Untitled Document-9
Mrv0541 02231220372D
34 33 0 0 0 0 999 V2000
6.7875 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 1.8563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.0730 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2164 0.2062 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8.9309 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8039 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6289 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0730 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7875 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5019 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2164 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9309 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 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
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
12 34 2 0 0 0 0
1 12 1 0 0 0 0
M CHG 2 2 -1 8 1
M END
> <DATABASE_ID>
FDB023888
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C\C\C=C\C\C=C\C\C=C\C\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/h9-10,12-13,15-16,18-19,21-22,27H,5-8,11,14,17,20,23-26H2,1-4H3/b10-9+,13-12+,16-15+,19-18+,22-21+
> <INCHI_KEY>
KRXOUZZWQXTUIB-IDERWEGCSA-N
> <FORMULA>
C29H47NO4
> <MOLECULAR_WEIGHT>
473.6878
> <EXACT_MASS>
473.350508997
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
56.97730664177398
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
2.41
> <JCHEM_LOGP>
2.8913515608615867
> <ALOGPS_LOGS>
-7.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171787623733597
> <JCHEM_PKA_STRONGEST_BASIC>
-7.060601290824143
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
170.2657
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.30e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
adrenyl carnitine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023888
> <GENERIC_NAME>
Docosa-4,7,10,13,16-pentaenoyl carnitine
$$$$