Mrv1652311291719522D          

 30 29  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  0  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
 2498.2283 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
 2501.0842 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
 2502.6227 2499.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3388 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.0528 2499.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.7668 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.4808 2499.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2506.1946 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2506.9086 2499.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.6226 2499.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3723 2500.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.9443 2500.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.2303 2501.0361    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
  1  2  1  0  0  0  0
  1 22  1  6  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2  23   1  29  -1
M  END
> <DATABASE_ID>
CHEM035849

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](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/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1

> <INCHI_KEY>
IPOLTUVFXFHAHI-WHIOSMTNSA-N

> <FORMULA>
C25H47NO4

> <MOLECULAR_WEIGHT>
425.654

> <EXACT_MASS>
425.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.06792359615166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.5607635275282545

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0571868920224

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
147.39530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oleoylcarnitine

> <CAS>
38677-66-6

$$$$