Mrv1652303062019112D
31 30 0 0 1 0 999 V2000
14.2911 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0056 -3.1591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5766 -3.1591 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.8622 -2.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1641 -3.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9891 -2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7201 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4346 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4346 -2.3341 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.1491 -3.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9805 -1.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 -1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5489 -1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 -1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1213 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5502 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2647 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9792 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6937 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4082 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1226 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8371 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5516 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2660 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2660 -0.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8371 -0.7076 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
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 2 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 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
11 29 1 0 0 0 0
31 27 1 0 0 0 0
2 11 1 1 0 0 0
M CHG 2 3 1 9 -1
M END
> <DATABASE_ID>
LMDB01106
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCC\C=C/CCCCCCCC(O)CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h10-11,22-23,27H,5-9,12-21H2,1-4H3/b11-10-/t22?,23-/m0/s1
> <INCHI_KEY>
FMLYQPQCFBAOHS-OEPBMOORSA-N
> <FORMULA>
C25H47NO5
> <MOLECULAR_WEIGHT>
441.653
> <EXACT_MASS>
441.345423617
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
53.28180902713986
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(11Z)-3-hydroxyoctadec-11-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
0.41
> <JCHEM_LOGP>
1.3299524605282542
> <ALOGPS_LOGS>
-7.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.000091801568011
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102434316471337
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798760130285933
> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001
> <JCHEM_REFRACTIVITY>
148.91080000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.68e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(11Z)-3-hydroxyoctadec-11-enoyl]oxy}-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01106
> <GENERIC_NAME>
3-Hydroxy-11Z-octadecenoylcarnitine
$$$$