Untitled Document-8
Mrv0541 02231220372D
21 20 0 0 0 0 999 V2000
-0.4125 -0.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.0881 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.2375 -2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -2.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.0881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.6592 0.0000 C 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 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
12 19 2 0 0 0 0
17 20 1 0 0 0 0
13 21 1 0 0 0 0
1 12 1 0 0 0 0
M CHG 2 2 -1 8 1
M END
> <DATABASE_ID>
FDB023887
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3
> <INCHI_KEY>
QBYXBONNCVATNQ-UHFFFAOYSA-N
> <FORMULA>
C16H31NO4
> <MOLECULAR_WEIGHT>
301.4216
> <EXACT_MASS>
301.225308485
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
34.48234929138159
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
-1.32
> <JCHEM_LOGP>
-1.1375647561384137
> <ALOGPS_LOGS>
-5.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285634847046617
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0930513195309866
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
104.79079999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.99e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dimethyl heptanoyl carnitine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023887
> <GENERIC_NAME>
2,6-Dimethylheptanoyl carnitine
$$$$