Mrv1652303232021552D          

 31 30  0  0  0  0            999 V2000
 2494.1179 2499.9745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2494.8320 2499.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5460 2499.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2601 2499.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9741 2499.9745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2495.5460 2500.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2494.1179 2500.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.4039 2501.2101    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 2492.6857 2500.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.4039 2502.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2492.5508 2501.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.4101 2499.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.4101 2498.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.1262 2498.3131    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 2492.6981 2498.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.6882 2499.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9741 2500.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9742 2499.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6881 2499.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5128 2499.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4030 2499.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1171 2499.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8311 2499.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5452 2499.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2600 2499.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2280 2499.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.9429 2499.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.6569 2499.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2506.3710 2499.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.0850 2499.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.8000 2499.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  6  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 16  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 18  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 20 26  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  2   8   1  14  -1
M  END
> <DATABASE_ID>
BMDB0063744

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h10-11,22-23,27H,5-9,12-21H2,1-4H3/b11-10-/t22-,23-/m1/s1

> <INCHI_KEY>
FMLYQPQCFBAOHS-XQRPBTPTSA-N

> <FORMULA>
C25H47NO5

> <MOLECULAR_WEIGHT>
441.653

> <EXACT_MASS>
441.345423617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.76462387883855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(3R,11Z)-3-hydroxyoctadec-11-enoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
1.3299524605282542

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000091801568015

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102434316471337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798760130285933

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
148.9108

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3R,11Z)-3-hydroxyoctadec-11-enoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063744

> <GENERIC_NAME>
3-Hydroxy-11Z-octadecenoylcarnitine

$$$$