Mrv1652303232021162D          

 27 26  0  0  0  0            999 V2000
 2493.9443 2499.8005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2494.6583 2499.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3723 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0863 2499.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8003 2499.8005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.5143 2499.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2282 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0527 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3723 2500.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.9443 2500.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.2303 2501.0360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 2492.5122 2500.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.2303 2501.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2492.3773 2501.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.2365 2499.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.2365 2498.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.9526 2498.1392    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 2492.5246 2498.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7678 2499.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4818 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3065 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0206 2499.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7354 2499.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4495 2499.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8003 2500.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.1644 2499.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.8784 2499.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  6  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  8 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  6  0  0  0
  5  6  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2  11   1  17  -1
M  END
> <DATABASE_ID>
BMDB0063742

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/C[C@@H](O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H37NO5/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/h9-10,12-13,18-19,23H,5-8,11,14-17H2,1-4H3/b10-9-,13-12-/t18-,19-/m1/s1

> <INCHI_KEY>
LVNITLZCNUEXQK-QNCXCJACSA-N

> <FORMULA>
C21H37NO5

> <MOLECULAR_WEIGHT>
383.529

> <EXACT_MASS>
383.267173295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.99338023816467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(3R,5Z,8Z)-3-hydroxytetradeca-5,8-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.8102438561384134

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.9445005233828

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11961580225018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8230757553705876

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
131.6234

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3R,5Z,8Z)-3-hydroxytetradeca-5,8-dienoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063742

> <GENERIC_NAME>
3-Hydroxy-5,8-tetradecadienoylcarnitine

$$$$