Mrv1652301312018062D
27 26 0 0 1 0 999 V2000
15.0423 -1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5615 -1.0030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2276 -1.5150 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
13.4127 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0984 -2.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3566 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3764 -1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8956 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6000 0.2793 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.7105 -0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8561 0.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7127 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4272 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1417 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1417 1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9982 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9982 -0.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2837 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5692 -0.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8548 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1403 -0.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4258 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7114 -0.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9968 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2824 -0.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5679 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7127 1.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
1 3 1 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 3 1 0 0 0 0
7 2 1 0 0 0 0
9 8 1 0 0 0 0
8 10 2 0 0 0 0
7 8 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
11 14 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 12 1 0 0 0 0
2 11 1 6 0 0 0
M CHG 2 3 1 9 -1
M END
> <DATABASE_ID>
LMDB01105
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCC\C=C/CC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h12-13,18-19,23H,5-11,14-17H2,1-4H3/b13-12-/t18?,19-/m1/s1
> <INCHI_KEY>
CJMUXNONVZSQIX-ZDOLJLSUSA-N
> <FORMULA>
C21H39NO5
> <MOLECULAR_WEIGHT>
385.545
> <EXACT_MASS>
385.28282336
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
45.36896007603791
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-{[(5Z)-3-hydroxytetradec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
-0.82
> <JCHEM_LOGP>
-0.44832219947174545
> <ALOGPS_LOGS>
-6.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.944515895505177
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11961580225018
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8230690316042564
> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001
> <JCHEM_REFRACTIVITY>
130.5068
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.18e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(5Z)-3-hydroxytetradec-5-enoyl]oxy}-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01105
> <GENERIC_NAME>
3-Hydroxy-cis-5-tetradecenoylcarnitine
$$$$