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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 21:15:04 UTC

Update Date

2022-03-07 03:17:42 UTC

HMDB ID

HMDB0060272

Secondary Accession Numbers

HMDB60272

Metabolite Identification

Common Name

4-Nitrophenyl phosphate

Description

4-Nitrophenyl phosphate, also known as nitrophenylphosphoric acid, belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both an hydroxyl group and a nitro group on two different ring carbon atoms.

Structure

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

4NP
  Mrv1652305261923592D          

 14 14  0  0  0  0            999 V2000
    1.1586    1.1720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -1.3030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6993   -2.1280    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4138   -0.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
HMDB0060272

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

> <INCHI_KEY>
XZKIHKMTEMTJQX-UHFFFAOYSA-N

> <FORMULA>
C6H6NO6P

> <MOLECULAR_WEIGHT>
219.0887

> <EXACT_MASS>
218.993273441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.61297419464198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-nitrophenoxy)phosphonic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.9557995379999997

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.732966687481505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7670475440101345

> <JCHEM_PKA_STRONGEST_BASIC>
-9.694907407591746

> <JCHEM_POLAR_SURFACE_AREA>
109.9

> <JCHEM_REFRACTIVITY>
45.23230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4NP                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  P   UNK     0       2.163   2.188   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0       2.163   0.648   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.163   3.728   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.623   2.188   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.703   2.188   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.829  -0.122   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.829  -1.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.505  -2.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.838  -1.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.838  -0.122   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.505   0.648   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.172  -2.432   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0      -3.172  -3.972   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -4.506  -1.662   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nitrophenylphosphate	ChEBI
p-Nitrophenyl dihydrogen phosphate	ChEBI
p-Nitrophenyl phosphate	ChEBI
Phosphoric acid, mono(4-nitrophenyl) ester	ChEBI
Phosphoric acid, mono(p-nitrophenyl) ester	ChEBI
Nitrophenylphosphoric acid	Generator
p-Nitrophenyl dihydrogen phosphoric acid	Generator
p-Nitrophenyl phosphoric acid	Generator
Phosphate, mono(4-nitrophenyl) ester	Generator
Phosphate, mono(p-nitrophenyl) ester	Generator
4-Nitrophenyl phosphoric acid	Generator
Disodium nitrophenylphosphate	HMDB
Diammonium nitrophenylphosphate	HMDB
Sodium nitrophenylphosphate	HMDB
Dipotassium nitrophenylphosphate	HMDB
Magnesium nitrophenylphosphate	HMDB
Monosodium nitrophenylphosphate	HMDB
4-Nitrophenylphosphate	HMDB
p-Nitrophenol phosphate	HMDB

Chemical Formula

C₆H₆NO₆P

Average Molecular Weight

219.0887

Monoisotopic Molecular Weight

218.993273441

IUPAC Name

(4-nitrophenoxy)phosphonic acid

Traditional Name

4-nitrophenyl phosphate

CAS Registry Number

Not Available

SMILES

OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

InChI Key

XZKIHKMTEMTJQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phenyl phosphates

Alternative Parents

Substituents

Phenyl phosphate
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Monocyclic benzene moiety
Benzenoid
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aryl phosphate (CHEBI:17440 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060272)

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
Water Solubility	1.03 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.96	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.23 m³·mol⁻¹	ChemAxon
Polarizability	16.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	149.613	31661259
DarkChem	[M-H]-	146.06	31661259
DeepCCS	[M+H]+	120.997	30932474
DeepCCS	[M-H]-	117.89	30932474
DeepCCS	[M-2H]-	154.032	30932474
DeepCCS	[M+Na]+	129.042	30932474
AllCCS	[M+H]+	145.4	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.1	32859911
AllCCS	[M-H]-	137.9	32859911
AllCCS	[M+Na-2H]-	138.4	32859911
AllCCS	[M+HCOO]-	139.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.97 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6721 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	721.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	331.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	276.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	329.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	458.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	677.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	266.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	629.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	619.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	322.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	318.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Nitrophenyl phosphate	OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O	3084.3	Standard polar	33892256
4-Nitrophenyl phosphate	OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O	1869.6	Standard non polar	33892256
4-Nitrophenyl phosphate	OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O	1932.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Nitrophenyl phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC1=CC=C([N+](=O)[O-])C=C1	1968.6	Semi standard non polar	33892256
4-Nitrophenyl phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC1=CC=C([N+](=O)[O-])C=C1	1902.4	Standard non polar	33892256
4-Nitrophenyl phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC1=CC=C([N+](=O)[O-])C=C1	2567.7	Standard polar	33892256
4-Nitrophenyl phosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)O[Si](C)(C)C	1984.3	Semi standard non polar	33892256
4-Nitrophenyl phosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)O[Si](C)(C)C	2029.3	Standard non polar	33892256
4-Nitrophenyl phosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)O[Si](C)(C)C	2242.9	Standard polar	33892256
4-Nitrophenyl phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C([N+](=O)[O-])C=C1	2270.5	Semi standard non polar	33892256
4-Nitrophenyl phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C([N+](=O)[O-])C=C1	2118.5	Standard non polar	33892256
4-Nitrophenyl phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C([N+](=O)[O-])C=C1	2679.4	Standard polar	33892256
4-Nitrophenyl phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)O[Si](C)(C)C(C)(C)C	2498.0	Semi standard non polar	33892256
4-Nitrophenyl phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)O[Si](C)(C)C(C)(C)C	2449.4	Standard non polar	33892256
4-Nitrophenyl phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)O[Si](C)(C)C(C)(C)C	2460.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-Nitrophenyl phosphate GC-EI-TOF (Non-derivatized)	splash10-01pt-1953000000-f98c304b3a6ab9cd2c5d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Nitrophenyl phosphate GC-EI-TOF (Non-derivatized)	splash10-01pt-1953000000-f98c304b3a6ab9cd2c5d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0hn0-3920000000-657f264f7fae01826457	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate LC-ESI-QQ , negative-QTOF	splash10-014i-3090000000-f21aa9ac1a47ee6f3125	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate LC-ESI-QQ , negative-QTOF	splash10-004i-9000000000-c63df6191601e73b27fb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate LC-ESI-QQ , negative-QTOF	splash10-004i-9000000000-1dd228dda161ae54601f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate LC-ESI-QQ , negative-QTOF	splash10-004i-9000000000-7aa2269324d3d40f4c38	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate LC-ESI-QQ , negative-QTOF	splash10-004i-9000000000-90c742e07486b602e9c0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate LC-ESI-QTOF , negative-QTOF	splash10-004i-9000000000-d99bb72e9136380d8698	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate LC-ESI-QTOF , negative-QTOF	splash10-004i-9000000000-027da95acd3eda7ca243	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate LC-ESI-QTOF , negative-QTOF	splash10-004i-9000000000-261d7b5a3ed6f38c7b78	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate LC-ESI-QTOF , positive-QTOF	splash10-00dl-9550000000-2caf54e289b4f89bf43f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Nitrophenyl phosphate 30V, Negative-QTOF	splash10-004i-9000000000-027da95acd3eda7ca243	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nitrophenyl phosphate 10V, Positive-QTOF	splash10-00di-2090000000-bf49b02fd8accd28c0ea	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nitrophenyl phosphate 20V, Positive-QTOF	splash10-03dl-1690000000-65b1343789f97a63c59f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nitrophenyl phosphate 40V, Positive-QTOF	splash10-001j-8910000000-0c83bc1df690856d218a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nitrophenyl phosphate 10V, Negative-QTOF	splash10-0159-5090000000-4730832a25320a38eaf9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nitrophenyl phosphate 20V, Negative-QTOF	splash10-02u0-9170000000-08a8302b031ef8d35763	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nitrophenyl phosphate 40V, Negative-QTOF	splash10-002b-9000000000-d53bff0ab80eab337c47	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04214

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03360

BioCyc ID

CPD-194

BiGG ID

Not Available

Wikipedia Link

Para-Nitrophenylphosphate

METLIN ID

Not Available

PubChem Compound

378

PDB ID

4NP

ChEBI ID

17440

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Enzymes

Enzyme Details

1. Alkaline phosphatase, placental type

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ALPP
Uniprot ID:: P05187
Molecular weight:: 57953.31

Reactions

4-Nitrophenyl phosphate + Water → 4-Nitrophenol + Phosphate	details

Enzyme Details

2. Intestinal-type alkaline phosphatase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ALPI
Uniprot ID:: P09923
Molecular weight:: 56811.695

Reactions

4-Nitrophenyl phosphate + Water → 4-Nitrophenol + Phosphate	details

Enzyme Details

3. Alkaline phosphatase, tissue-nonspecific isozyme

General function:: Involved in catalytic activity
Specific function:: This isozyme may play a role in skeletal mineralization.
Gene Name:: ALPL
Uniprot ID:: P05186
Molecular weight:: 57304.435

Reactions

4-Nitrophenyl phosphate + Water → 4-Nitrophenol + Phosphate	details

Enzyme Details

4. Alkaline phosphatase, placental-like

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ALPPL2
Uniprot ID:: P10696
Molecular weight:: 57376.515

Reactions

4-Nitrophenyl phosphate + Water → 4-Nitrophenol + Phosphate	details

Showing metabocard for 4-Nitrophenyl phosphate (HMDB0060272)

MOL for HMDB0060272 (4-Nitrophenyl phosphate)

3D MOL for HMDB0060272 (4-Nitrophenyl phosphate)

3D SDF for HMDB0060272 (4-Nitrophenyl phosphate)

3D-SDF for HMDB0060272 (4-Nitrophenyl phosphate)

PDB for HMDB0060272 (4-Nitrophenyl phosphate)

3D PDB for HMDB0060272 (4-Nitrophenyl phosphate)

SMILES for HMDB0060272 (4-Nitrophenyl phosphate)

INCHI for HMDB0060272 (4-Nitrophenyl phosphate)

Structure for HMDB0060272 (4-Nitrophenyl phosphate)

3D Structure for HMDB0060272 (4-Nitrophenyl phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions