Mrv1652301312018072D          

 22 21  0  0  0  0            999 V2000
10005.359310008.3657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.073710007.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.788110008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.502410007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.216710008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.931810007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.755010007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.468910008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.184810007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.900810008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.614810007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.328710008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.788110009.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.359310009.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.645010009.6011    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10003.926610009.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.645010010.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.791510010.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.653310007.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.653310007.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.367410006.7038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
10003.939010006.7038    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  1  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
M  CHG  2  15   1  21  -1
M  END
> <DATABASE_ID>
BMDB0063653

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-12,15H,5-8,13-14H2,1-4H3/b10-9-,12-11+/t15-/m1/s1

> <INCHI_KEY>
URTBCBICNCMCPB-CWUOWYQYSA-N

> <FORMULA>
C17H29NO4

> <MOLECULAR_WEIGHT>
311.422

> <EXACT_MASS>
311.209658418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44748060172833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-0.7646289694717456

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.126861144182948

> <JCHEM_PKA_STRONGEST_BASIC>
-6.827438151598193

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
111.68059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063653

> <GENERIC_NAME>
2-trans,4-cis-Decadienoylcarnitine

$$$$