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Showing metabocard for 1-Naphthyl phosphate (HMDB0243962)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:10:13 UTC
Update Date2021-09-26 22:51:22 UTC
HMDB IDHMDB0243962
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Naphthyl phosphate
Description1-Naphthyl phosphate, also known as 1-nafosf or einecs 214-502-4, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a significant number of articles have been published on 1-Naphthyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-naphthyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Naphthyl phosphate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243962 (1-Naphthyl phosphate)


  Mrv1652309102123102D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
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3D MOL for HMDB0243962 (1-Naphthyl phosphate)

HMDB0243962
     RDKit          3D
1-Naphthyl phosphate
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.3231    0.7535   -1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.0321   -0.2980 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2316   -1.3901   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    1.0202    0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.5845   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    0.2550   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    1.6026   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    2.3603   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.8032   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    0.4674   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -0.1515    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -1.5019    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -2.2801    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -1.6876    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.3313   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.5775    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    0.6019    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    2.0333   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    3.4179   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    2.3963   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.4792    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -1.9772    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -3.3587    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -2.3184    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0243962 (1-Naphthyl phosphate)


  Mrv1652309102123102D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243962

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)OC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)

> <INCHI_KEY>
YNXICDMQCQPQEW-UHFFFAOYSA-N

> <FORMULA>
C10H9O4P

> <MOLECULAR_WEIGHT>
224.152

> <EXACT_MASS>
224.023845768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.920576209243926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(naphthalen-1-yloxy)phosphonic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.0052921053333335

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.729568128938594

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7687036831738716

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
55.362

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalen-1-yloxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243962 (1-Naphthyl phosphate)

HMDB0243962
     RDKit          3D
1-Naphthyl phosphate
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.3231    0.7535   -1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.0321   -0.2980 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2316   -1.3901   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    1.0202    0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.5845   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    0.2550   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    1.6026   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    2.3603   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.8032   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    0.4674   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -0.1515    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -1.5019    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -2.2801    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -1.6876    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.3313   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.5775    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    0.6019    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    2.0333   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    3.4179   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    2.3963   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.4792    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -1.9772    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -3.3587    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -2.3184    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0243962 (1-Naphthyl phosphate)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       4.001  -5.390   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.231  -6.724   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.771  -4.056   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0243962 (1-Naphthyl phosphate)

COMPND    HMDB0243962
HETATM    1  O1  UNL     1       3.323   0.754  -1.601  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.227  -0.032  -0.298  1.00  0.00           P  
HETATM    3  O2  UNL     1       4.232  -1.390  -0.354  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.664   1.020   0.946  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.624  -0.584  -0.116  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.524   0.255  -0.192  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.695   1.603  -0.423  1.00  0.00           C  
HETATM    8  C3  UNL     1      -0.473   2.360  -0.481  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.715   1.803  -0.319  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.854   0.467  -0.092  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.086  -0.151   0.080  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.180  -1.502   0.307  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.042  -2.280   0.370  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.819  -1.688   0.204  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.732  -0.331  -0.024  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.681  -1.578   0.490  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.380   0.602   1.805  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.674   2.033  -0.549  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.351   3.418  -0.662  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.626   2.396  -0.365  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.957   0.479   0.026  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.143  -1.977   0.440  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.120  -3.359   0.552  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.076  -2.318   0.256  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   16
CONECT    4   17
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15   24
END
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SMILES for HMDB0243962 (1-Naphthyl phosphate)

OP(O)(=O)OC1=CC=CC2=CC=CC=C12
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INCHI for HMDB0243962 (1-Naphthyl phosphate)

InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-NAFOSFChEBI
alpha-Naphthyl dihydrogen phosphateChEBI
alpha-Naphthyl phosphateChEBI
EINECS 214-502-4ChEBI
Phosphoric acid mono-1-naphthyl esterChEBI
Phosphoric acid mono-alpha-naphthyl esterChEBI
a-Naphthyl dihydrogen phosphateGenerator
a-Naphthyl dihydrogen phosphoric acidGenerator
alpha-Naphthyl dihydrogen phosphoric acidGenerator
Α-naphthyl dihydrogen phosphateGenerator
Α-naphthyl dihydrogen phosphoric acidGenerator
a-Naphthyl phosphateGenerator
a-Naphthyl phosphoric acidGenerator
alpha-Naphthyl phosphoric acidGenerator
Α-naphthyl phosphateGenerator
Α-naphthyl phosphoric acidGenerator
Phosphate mono-1-naphthyl esterGenerator
Phosphate mono-a-naphthyl esterGenerator
Phosphate mono-alpha-naphthyl esterGenerator
Phosphate mono-α-naphthyl esterGenerator
Phosphoric acid mono-a-naphthyl esterGenerator
Phosphoric acid mono-α-naphthyl esterGenerator
1-Naphthyl phosphoric acidGenerator
1-Naphthyl dihydrogen phosphoric acidHMDB
alpha-NaphthylphosphateHMDB
Naphthyl phosphateHMDB
1-Naphthyl phosphateChEBI
Chemical FormulaC10H9O4P
Average Molecular Weight224.152
Monoisotopic Molecular Weight224.023845768
IUPAC Name(naphthalen-1-yloxy)phosphonic acid
Traditional Namenaphthalen-1-yloxyphosphonic acid
CAS Registry NumberNot Available
SMILES
OP(O)(=O)OC1=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)
InChI KeyYNXICDMQCQPQEW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Aryl phosphate
  • Aryl phosphomonoester
  • Naphthalene
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.5ALOGPS
logP2.01ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.36 m³·mol⁻¹ChemAxon
Polarizability19.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-165.25930932474
DeepCCS[M+Na]+139.72930932474
AllCCS[M+H]+150.132859911
AllCCS[M+H-H2O]+146.332859911
AllCCS[M+NH4]+153.632859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-142.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.5537 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.41 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1090.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid329.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid131.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid413.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid480.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)331.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid640.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid365.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid968.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid210.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid287.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate525.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA263.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water146.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Naphthyl phosphateOP(O)(=O)OC1=CC=CC2=CC=CC=C123075.0Standard polar33892256
1-Naphthyl phosphateOP(O)(=O)OC1=CC=CC2=CC=CC=C121847.3Standard non polar33892256
1-Naphthyl phosphateOP(O)(=O)OC1=CC=CC2=CC=CC=C122056.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Naphthyl phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC1=CC=CC2=CC=CC=C121894.6Semi standard non polar33892256
1-Naphthyl phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC1=CC=CC2=CC=CC=C121990.2Standard non polar33892256
1-Naphthyl phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC1=CC=CC2=CC=CC=C122577.6Standard polar33892256
1-Naphthyl phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC1=CC=CC2=CC=CC=C12)O[Si](C)(C)C1925.9Semi standard non polar33892256
1-Naphthyl phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC1=CC=CC2=CC=CC=C12)O[Si](C)(C)C2122.2Standard non polar33892256
1-Naphthyl phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC1=CC=CC2=CC=CC=C12)O[Si](C)(C)C2282.1Standard polar33892256
1-Naphthyl phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=CC2=CC=CC=C122151.5Semi standard non polar33892256
1-Naphthyl phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=CC2=CC=CC=C122200.9Standard non polar33892256
1-Naphthyl phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=CC2=CC=CC=C122728.4Standard polar33892256
1-Naphthyl phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=CC2=CC=CC=C12)O[Si](C)(C)C(C)(C)C2382.9Semi standard non polar33892256
1-Naphthyl phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=CC2=CC=CC=C12)O[Si](C)(C)C(C)(C)C2532.2Standard non polar33892256
1-Naphthyl phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=CC2=CC=CC=C12)O[Si](C)(C)C(C)(C)C2559.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Naphthyl phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006w-4930000000-b686e73887468797a58b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Naphthyl phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthyl phosphate 10V, Positive-QTOFsplash10-004i-0090000000-fe0aa9904d7dc4fea0da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthyl phosphate 20V, Positive-QTOFsplash10-004i-0960000000-9d1ea0fe987142a676162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthyl phosphate 40V, Positive-QTOFsplash10-00or-9600000000-664967a5951bf9b99cb82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthyl phosphate 10V, Negative-QTOFsplash10-004i-9020000000-7e8641bb5d8601249bcd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthyl phosphate 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthyl phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2031
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2115
PDB IDNot Available
ChEBI ID75442
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]