Mrv1652303062019112D
30 29 0 0 0 0 999 V2000
5.9961 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4605 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1105 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 3.4618 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
20.2855 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 5.5243 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.1421 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 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 1 0 0 0 0
20 19 2 0 0 0 0
23 21 1 0 0 0 0
23 22 1 0 0 0 0
24 21 1 0 0 0 0
20 25 1 4 0 0 0
26 2 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 22 1 0 0 0 0
27 24 2 0 0 0 0
28 24 1 0 0 0 0
29 25 2 0 0 0 0
30 23 1 0 0 0 0
30 25 1 0 0 0 0
M CHG 2 26 1 28 -1
M END
> <DATABASE_ID>
LMDB01107
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCCCCCCCCCC=CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h19-20,23H,5-18,21-22H2,1-4H3
> <INCHI_KEY>
YIGBMCKQXUEBKC-UHFFFAOYSA-N
> <FORMULA>
C25H47NO4
> <MOLECULAR_WEIGHT>
425.654
> <EXACT_MASS>
425.350508997
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
53.44189942487294
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(octadec-2-enoyloxy)-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
2.43
> <JCHEM_LOGP>
3.1538420071949202
> <ALOGPS_LOGS>
-7.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171784931901458
> <JCHEM_PKA_STRONGEST_BASIC>
-6.812938595726752
> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999
> <JCHEM_REFRACTIVITY>
147.372
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.79e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(octadec-2-enoyloxy)-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01107
> <GENERIC_NAME>
Octadecenoylcarnitine
$$$$