Mrv0541 02251208172D
19 18 0 0 1 0 999 V2000
12.3407 -4.3230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0533 -3.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7658 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7658 -5.1457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.3407 -5.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4784 -3.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6282 -3.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6282 -3.0888 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.4509 -3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8054 -3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6282 -2.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4826 -5.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1972 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9117 -5.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6262 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3407 -5.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7681 -6.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0553 -6.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4826 -5.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
1 5 1 6 0 0 0
3 6 2 0 0 0 0
7 1 1 0 0 0 0
8 7 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
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 15 1 0 0 0 0
12 17 1 0 0 0 0
16 18 2 0 0 0 0
16 5 1 0 0 0 0
12 19 2 0 0 0 0
M CHG 2 4 -1 8 1
M END
> <DATABASE_ID>
LMDB00582
> <DATABASE_NAME>
LMDB
> <SMILES>
OC(=O)C\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H-,14,15,16,17)/b6-4+/t9-/m0/s1
> <INCHI_KEY>
JXVUHLILXGZLFR-DNQSNQRASA-N
> <FORMULA>
C12H19NO6
> <MOLECULAR_WEIGHT>
273.2824
> <EXACT_MASS>
273.121237345
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
27.05432860275114
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(2E)-4-carboxybut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
-1.71
> <JCHEM_LOGP>
-3.9457924028050786
> <ALOGPS_LOGS>
-3.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.150325171419424
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2412157203860907
> <JCHEM_PKA_STRONGEST_BASIC>
-6.815825826284404
> <JCHEM_POLAR_SURFACE_AREA>
103.72999999999999
> <JCHEM_REFRACTIVITY>
89.22439999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.27e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2E)-4-carboxybut-2-enoyl]oxy}-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00582
> <GENERIC_NAME>
Glutaconylcarnitine
$$$$