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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:46:53 UTC

Update Date

2021-09-26 23:15:09 UTC

HMDB ID

HMDB0258345

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid

Description

N-(4,4-difluoro-1-hydroxy-1-phenyl-4-phosphonobutan-2-yl)hexadecanimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on N-(4,4-difluoro-1-hydroxy-1-phenyl-4-phosphonobutan-2-yl)hexadecanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3r,4s)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112121472D          

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M  END

HMDB0258345
     RDKit          3D
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphoni...
 79 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112121472D          

 35 35  0  0  0  0            999 V2000
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    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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  1  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258345

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(O)(O)=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)

> <INCHI_KEY>
KQPGDBVGEXAZAW-UHFFFAOYSA-N

> <FORMULA>
C26H44F2NO5P

> <MOLECULAR_WEIGHT>
519.611

> <EXACT_MASS>
519.292516845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.23557001833954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1,1-difluoro-3-hexadecanamido-4-hydroxy-4-phenylbutyl)phosphonic acid

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.985405117333334

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.21061266958871

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5828325377665187

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2131568499391863

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
134.6979

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-difluoro-3-hexadecanamido-4-hydroxy-4-phenylbutylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258345
     RDKit          3D
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphoni...
 79 79  0  0  0  0  0  0  0  0999 V2000
    7.4020    3.7800    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.4755    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9373    1.5096   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928    0.1849   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -0.5167    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903   -1.8061   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   -2.8218    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -2.4461    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.5151    2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -1.2168    2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.5732    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -0.2071    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -1.4167    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -2.4159    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.8595   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -1.3828    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -1.5822    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -0.7012   -0.9828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.1831   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.3097   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    2.0469   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    1.7223   -2.0498 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    1.8891   -3.2045 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.8262   -1.5253 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6032    4.5111   -1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553    4.6065   -2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    3.9894    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059   -0.8124   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712   -0.6601   -3.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387   -0.5036   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5673   -1.2766   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8928   -0.9837   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5405    0.0619   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7658    0.8098   -2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431    0.5342   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    4.6160    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    3.9102    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    3.7974    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046    2.1031    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    2.6837   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871    1.9655   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    1.4264    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -0.4781   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    0.2603   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466   -0.6240    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    0.1847    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -2.2717   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430   -1.6094   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -3.2759    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802   -3.7282   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -1.9375    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -3.3598    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -1.9959    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -0.5556    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.5444    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -2.1593    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    0.3523    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -1.2730    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.3984    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    0.4550    2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -1.9230    3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -1.1565    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -3.2274    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -2.8505    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -2.6592   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -1.0240   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -0.5581   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -0.5109    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470    1.6181   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    1.5790    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593    4.5664   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433    3.4189    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -1.9471   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134   -1.3703   -3.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -2.1214   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4509   -1.6065    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6005    0.2703   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2591    1.6435   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857    1.1421   -2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       6.668  -3.850   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       4.565  -4.414   0.000  0.00  0.00           F+0
HETATM   24  P   UNK     0       6.105  -1.746   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       7.438  -2.516   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.771  -0.976   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.875  -0.413   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   19   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   28                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

COMPND    HMDB0258345
HETATM    1  C1  UNL     1       7.402   3.780   0.760  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.813   2.476   0.248  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.937   1.510  -0.031  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.493   0.185  -0.547  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.554  -0.517   0.477  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.190  -1.806  -0.164  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.398  -2.822   0.507  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.052  -2.446   0.999  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.007  -1.515   2.143  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.566  -1.217   2.589  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.819  -0.573   1.482  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.413  -0.207   1.908  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.380  -1.417   2.310  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.486  -2.416   1.176  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.114  -1.860  -0.054  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.498  -1.383   0.103  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.101  -1.582   1.177  1.00  0.00           O  
HETATM   18  N1  UNL     1      -3.111  -0.701  -0.983  1.00  0.00           N  
HETATM   19  C17 UNL     1      -4.476  -0.183  -0.930  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.498   1.310  -0.856  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.847   2.047  -1.962  1.00  0.00           C  
HETATM   22  F1  UNL     1      -2.483   1.722  -2.050  1.00  0.00           F  
HETATM   23  F2  UNL     1      -4.353   1.889  -3.205  1.00  0.00           F  
HETATM   24  P1  UNL     1      -3.900   3.826  -1.525  1.00  0.00           P  
HETATM   25  O2  UNL     1      -2.603   4.511  -1.837  1.00  0.00           O  
HETATM   26  O3  UNL     1      -5.155   4.606  -2.310  1.00  0.00           O  
HETATM   27  O4  UNL     1      -4.164   3.989   0.156  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.406  -0.812  -1.900  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.071  -0.660  -3.240  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.839  -0.504  -1.666  1.00  0.00           C  
HETATM   31  C22 UNL     1      -7.567  -1.277  -0.797  1.00  0.00           C  
HETATM   32  C23 UNL     1      -8.893  -0.984  -0.594  1.00  0.00           C  
HETATM   33  C24 UNL     1      -9.541   0.062  -1.225  1.00  0.00           C  
HETATM   34  C25 UNL     1      -8.766   0.810  -2.089  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.443   0.534  -2.306  1.00  0.00           C  
HETATM   36  H1  UNL     1       6.784   4.616   0.335  1.00  0.00           H  
HETATM   37  H2  UNL     1       8.429   3.910   0.392  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.409   3.797   1.862  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.105   2.103   0.993  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.274   2.684  -0.710  1.00  0.00           H  
HETATM   41  H6  UNL     1       8.587   1.966  -0.809  1.00  0.00           H  
HETATM   42  H7  UNL     1       8.574   1.426   0.880  1.00  0.00           H  
HETATM   43  H8  UNL     1       8.358  -0.478  -0.641  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.961   0.260  -1.496  1.00  0.00           H  
HETATM   45  H10 UNL     1       7.047  -0.624   1.423  1.00  0.00           H  
HETATM   46  H11 UNL     1       5.655   0.185   0.525  1.00  0.00           H  
HETATM   47  H12 UNL     1       7.208  -2.272  -0.466  1.00  0.00           H  
HETATM   48  H13 UNL     1       5.743  -1.609  -1.208  1.00  0.00           H  
HETATM   49  H14 UNL     1       6.023  -3.276   1.355  1.00  0.00           H  
HETATM   50  H15 UNL     1       5.280  -3.728  -0.191  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.470  -1.938   0.154  1.00  0.00           H  
HETATM   52  H17 UNL     1       3.401  -3.360   1.188  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.509  -1.996   3.062  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.481  -0.556   2.063  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.664  -0.544   3.463  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.104  -2.159   2.941  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.294   0.352   1.098  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.746  -1.273   0.595  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.099   0.398   1.129  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.474   0.455   2.808  1.00  0.00           H  
HETATM   61  H26 UNL     1       0.141  -1.923   3.148  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.404  -1.157   2.629  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.157  -3.227   1.549  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.494  -2.851   0.895  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.079  -2.659  -0.844  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.486  -1.024  -0.492  1.00  0.00           H  
HETATM   67  H32 UNL     1      -2.553  -0.558  -1.884  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.842  -0.511   0.099  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.547   1.618  -0.664  1.00  0.00           H  
HETATM   70  H35 UNL     1      -3.945   1.579   0.093  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.959   4.566  -1.730  1.00  0.00           H  
HETATM   72  H37 UNL     1      -4.943   3.419   0.393  1.00  0.00           H  
HETATM   73  H38 UNL     1      -5.354  -1.947  -1.759  1.00  0.00           H  
HETATM   74  H39 UNL     1      -4.513  -1.370  -3.598  1.00  0.00           H  
HETATM   75  H40 UNL     1      -7.085  -2.121  -0.273  1.00  0.00           H  
HETATM   76  H41 UNL     1      -9.451  -1.607   0.097  1.00  0.00           H  
HETATM   77  H42 UNL     1     -10.601   0.270  -1.040  1.00  0.00           H  
HETATM   78  H43 UNL     1      -9.259   1.643  -2.601  1.00  0.00           H  
HETATM   79  H44 UNL     1      -6.886   1.142  -2.989  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   17   18
CONECT   18   19   67
CONECT   19   20   28   68
CONECT   20   21   69   70
CONECT   21   22   23   24
CONECT   24   25   25   26   27
CONECT   26   71
CONECT   27   72
CONECT   28   29   30   73
CONECT   29   74
CONECT   30   31   31   35
CONECT   31   32   75
CONECT   32   33   33   76
CONECT   33   34   77
CONECT   34   35   35   78
CONECT   35   79
END

HMDB0258345
     RDKit          3D
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphoni...
 79 79  0  0  0  0  0  0  0  0999 V2000
    7.4020    3.7800    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.4755    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9373    1.5096   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928    0.1849   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -0.5167    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903   -1.8061   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   -2.8218    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -2.4461    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.5151    2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -1.2168    2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.5732    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -0.2071    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -1.4167    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -2.4159    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.8595   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -1.3828    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -1.5822    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -0.7012   -0.9828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.1831   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.3097   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    2.0469   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0712   -0.6601   -3.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387   -0.5036   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5673   -1.2766   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8928   -0.9837   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5405    0.0619   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7658    0.8098   -2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431    0.5342   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    4.6160    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    3.9102    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    3.7974    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046    2.1031    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5871    1.9655   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    1.4264    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -0.4781   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    0.2603   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466   -0.6240    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    0.1847    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -2.2717   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430   -1.6094   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -3.2759    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802   -3.7282   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -1.9375    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -3.3598    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -1.9959    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -0.5556    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.5444    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -2.1593    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    0.3523    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -1.2730    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.3984    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    0.4550    2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -1.9230    3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -1.1565    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -3.2274    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -2.8505    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -2.6592   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -1.0240   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -0.5581   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -0.5109    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470    1.6181   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    1.5790    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593    4.5664   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433    3.4189    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -1.9471   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134   -1.3703   -3.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -2.1214   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4509   -1.6065    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6005    0.2703   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2591    1.6435   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857    1.1421   -2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 13 14  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
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 24 27  1  0
 19 28  1  0
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 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
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 18 67  1  0
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 20 70  1  0
 26 71  1  0
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 28 73  1  0
 29 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4,4-Difluoro-1-hydroxy-1-phenyl-4-phosphonobutan-2-yl)hexadecanimidate	Generator
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonate	Generator

Chemical Formula

C₂₆H₄₄F₂NO₅P

Average Molecular Weight

519.611

Monoisotopic Molecular Weight

519.292516845

IUPAC Name

(1,1-difluoro-3-hexadecanamido-4-hydroxy-4-phenylbutyl)phosphonic acid

Traditional Name

1,1-difluoro-3-hexadecanamido-4-hydroxy-4-phenylbutylphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(O)(O)=O)C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)

InChI Key

KQPGDBVGEXAZAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Organophosphonic acid derivative
Organophosphonic acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.81	ALOGPS
logP	5.99	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	0.58	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	134.7 m³·mol⁻¹	ChemAxon
Polarizability	57.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	222.744	30932474
DeepCCS	[M-H]-	219.484	30932474
DeepCCS	[M-2H]-	254.907	30932474
DeepCCS	[M+Na]+	231.074	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(O)(O)=O)C(O)C1=CC=CC=C1	4604.5	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(O)(O)=O)C(O)C1=CC=CC=C1	3162.3	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(O)(O)=O)C(O)C1=CC=CC=C1	3639.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1	3510.2	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1	3315.6	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1	3921.0	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O)C(O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	3555.8	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O)C(O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	3353.8	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O)C(O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	4154.9	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1=CC=CC=C1	3564.7	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1=CC=CC=C1	3363.9	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1=CC=CC=C1	3829.9	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C	3565.5	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C	3394.0	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C	4099.7	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1	3516.3	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1	3367.0	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1	3551.4	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	3575.1	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	3397.4	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	3797.1	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C	3564.8	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C	3444.2	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C	3705.2	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	3585.7	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	3429.0	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	3488.7	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3968.3	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3637.3	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4033.8	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3989.6	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3693.7	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4212.4	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1	4034.2	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1	3663.6	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1	3984.4	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4042.0	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3701.4	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4183.1	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4181.7	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3800.0	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3790.5	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4237.1	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3866.6	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3960.9	Standard polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4248.7	Semi standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3885.6	Standard non polar	33892256
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CC(F)(F)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3914.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid (HMDB0258345)

MOL for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D MOL for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D SDF for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D-SDF for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

PDB for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D PDB for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

SMILES for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

INCHI for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

Structure for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D Structure for HMDB0258345 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra