Mrv1652303232022082D          

 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
 2500.5457 2499.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2596 2499.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0843 2499.9721    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
 2502.7995 2499.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5144 2499.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2284 2499.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.9425 2499.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.6565 2499.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2506.3715 2499.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.0856 2499.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.8005 2499.9673    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
 16 21  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 20 24  1  0  0  0  0
 28 29  1  0  0  0  0
 23 18  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  2   8   1  14  -1
M  END
> <DATABASE_ID>
BMDB0063745

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCC[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/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-/t22-,23-/m1/s1

> <INCHI_KEY>
YBCVTTMMURGSEY-MLDHBFCZSA-N

> <FORMULA>
C25H47NO5

> <MOLECULAR_WEIGHT>
441.653

> <EXACT_MASS>
441.345423617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.64558657336887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(3R,9Z)-3-hydroxyoctadec-9-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>
15.000091590500713

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102434316471337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.79876022260677

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
148.9108

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3R,9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063745

> <GENERIC_NAME>
3-Hydroxy-9Z-octadecenoylcarnitine

$$$$