Mrv1652303202021382D          

 29 28  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
 2498.9423 2499.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6564 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3702 2499.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0841 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9087 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
 2502.6237 2499.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3377 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.1624 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.8765 2499.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.5914 2499.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2506.3054 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
  1  2  1  0  0  0  0
  1 14  1  6  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 12 23  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 29  1  6  0  0  0
M  CHG  2  15   1  21  -1
M  END
> <DATABASE_ID>
BMDB0063743

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-/t20-,21-/m1/s1

> <INCHI_KEY>
CPHHQDCIGLXPCO-IMMUWJHFSA-N

> <FORMULA>
C23H41NO5

> <MOLECULAR_WEIGHT>
411.583

> <EXACT_MASS>
411.298473424

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.44505247789326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(3R,9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.07889347386158835

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000091590500702

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102434316471337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987602226067727

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
140.82540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3R,9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063743

> <GENERIC_NAME>
3-Hydroxyhexadecadienoylcarnitine

$$$$