Untitled Document-2
Mrv0541 02231220332D
23 22 0 0 0 0 999 V2000
2.1434 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.8563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.2062 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.2868 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.2062 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
12 21 2 0 0 0 0
19 22 1 0 0 0 0
15 23 1 0 0 0 0
1 12 1 0 0 0 0
M CHG 2 2 -1 8 1
M END
> <DATABASE_ID>
FDB023834
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3
> <INCHI_KEY>
DDTDJDZHDFMZED-UHFFFAOYSA-N
> <FORMULA>
C18H35NO4
> <MOLECULAR_WEIGHT>
329.4748
> <EXACT_MASS>
329.256608613
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
38.58102570614146
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
-0.61
> <JCHEM_LOGP>
-0.5043946081384132
> <ALOGPS_LOGS>
-6.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285634865646305
> <JCHEM_PKA_STRONGEST_BASIC>
-7.057294180424632
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
113.96689999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.36e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethylnonanoylcarnitine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023834
> <GENERIC_NAME>
4,8-Dimethylnonanoyl carnitine
$$$$