Mrv1652301312018062D
26 25 0 0 0 0 999 V2000
12.5495 -5.8494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2640 -5.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8350 -5.4368 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.5495 -6.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4061 -7.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1207 -6.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8350 -7.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8350 -7.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6917 -6.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9772 -7.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2627 -6.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5482 -7.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8337 -6.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9785 -5.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6929 -5.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6929 -4.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4074 -5.8494 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.1193 -7.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 -6.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -7.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 -6.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -7.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 -5.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1206 -5.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8350 -4.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1206 -5.0244 0.0000 C 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
1 4 1 6 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
4 7 1 0 0 0 0
8 7 2 0 0 0 0
9 5 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 2 1 0 0 0 0
16 15 2 0 0 0 0
15 17 1 0 0 0 0
14 15 1 0 0 0 0
18 13 1 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 21 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
M CHG 2 3 1 17 -1
M END
> <DATABASE_ID>
LMDB01104
> <DATABASE_NAME>
LMDB
> <SMILES>
C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO6/c1-20(2,3)16(14-15-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)/t16-/m0/s1
> <INCHI_KEY>
VJPIDPQNAYWULC-INIZCTEOSA-N
> <FORMULA>
C19H35NO6
> <MOLECULAR_WEIGHT>
373.4843
> <EXACT_MASS>
373.246437857
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
42.880828756387146
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
0.23
> <JCHEM_LOGP>
-0.738897831471746
> <ALOGPS_LOGS>
-5.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.019087747795995
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.107648722191096
> <JCHEM_PKA_STRONGEST_BASIC>
-7.185041591485403
> <JCHEM_POLAR_SURFACE_AREA>
103.73000000000002
> <JCHEM_REFRACTIVITY>
120.27089999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.59e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01104
> <GENERIC_NAME>
Dodecanedioylcarnitine
$$$$