Mrv1652311201723532D
17 16 0 0 0 0 999 V2000
2500.4521 2498.9260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2500.4521 2499.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2499.7377 2500.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.7377 2500.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.4521 2501.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.4521 2502.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.0232 2501.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.0232 2499.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2499.7377 2498.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.7377 2497.6885 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2499.7377 2496.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2498.9127 2497.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.5627 2497.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.1666 2498.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.8811 2498.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.8811 2499.7510 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2502.5955 2498.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
M CHG 2 10 1 16 -1
M END
> <DATABASE_ID>
LMDB00397
> <DATABASE_NAME>
LMDB
> <SMILES>
C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1
> <INCHI_KEY>
WURBQCVBQNMUQT-OLKPEBQYSA-N
> <FORMULA>
C12H21NO4
> <MOLECULAR_WEIGHT>
243.303
> <EXACT_MASS>
243.14705816
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
26.092495819490598
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
-1.89
> <JCHEM_LOGP>
-2.674568813471746
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.295140408588241
> <JCHEM_PKA_STRONGEST_BASIC>
-6.863909891770237
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
87.31509999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00397
> <GENERIC_NAME>
Tiglylcarnitine
$$$$