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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 19:13:49 UTC

Update Date

2019-07-23 07:14:52 UTC

HMDB ID

HMDB0060690

Secondary Accession Numbers

HMDB60690

Metabolite Identification

Common Name

4-Ketoifosfamide

Description

4-Ketoifosfamide belongs to the class of organic compounds known as isofamides. These are oxazaphospholanes containing the isofamide skeleton. Isofamide is a heterocyclic compound made up of a 1,3,2-oxazaphospholane, where the phosphorus atom is part of a phosphodiamide group, and the oxazaphospholane is substituted by two haloalkyl chains. 4-Ketoifosfamide is a metabolite of ifosfamide. Ifosfamide (also marketed as Mitoxana and Ifex) is a nitrogen mustard alkylating agent used in the treatment of cancer. 4-Ketoifosfamide is a very weakly acidic compound (based on its pKa). In humans, 4-ketoifosfamide is involved in ifosfamide metabolism pathway. It is sometimes abbreviated 'IFO'.

Structure

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

 
  Mrv0541 06181312132D          
 
 15 15  0  0  0  0            999 V2000
   14.9325  -11.3113    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9360  -10.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6119  -11.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2496  -11.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1726  -10.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6119  -12.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2496  -12.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9325  -12.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3278  -11.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0555  -11.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7831  -11.2685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2299  -10.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5097  -10.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -10.0253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3255  -12.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060690

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCCNP1(=O)OCCC(=O)N1CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13)

> <INCHI_KEY>
PEZLCTIXHCOEOG-UHFFFAOYSA-N

> <FORMULA>
C7H13Cl2N2O3P

> <MOLECULAR_WEIGHT>
275.069

> <EXACT_MASS>
274.004084218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.19502790925718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2λ⁵-oxazaphosphinane-2,4-dione

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.08861310999999968

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.767523093336656

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
58.39120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ketoifosfamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-JUN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-13         0                                  
HETATM    1  P   UNK     0      27.874 -21.114   0.000  0.00  0.00           P+0
HETATM    2  N   UNK     0      27.880 -19.474   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      29.142 -21.853   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      26.599 -21.853   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.456 -20.291   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      29.142 -23.324   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.599 -23.324   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.874 -24.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.479 -21.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.837 -21.819   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      33.195 -21.035   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      26.562 -18.714   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.218 -19.490   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      23.874 -18.714   0.000  0.00  0.00          Cl+0
HETATM   15  O   UNK     0      30.474 -24.096   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1   12                                                       
CONECT    3    1    6    9                                                  
CONECT    4    1    7                                                       
CONECT    5    1                                                            
CONECT    6    3    8   15                                                  
CONECT    7    4    8                                                       
CONECT    8    6    7                                                       
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    6                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0060690
HETATM    1  O1  UNL     1      -3.552  -0.416  -0.007  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.357  -0.803  -0.173  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.046  -2.248  -0.344  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.752  -2.641   0.322  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.359  -2.041  -0.265  1.00  0.00           O  
HETATM    6  P1  UNL     1       0.300  -0.392   0.194  1.00  0.00           P  
HETATM    7  O3  UNL     1       0.568  -0.243   1.676  1.00  0.00           O  
HETATM    8  N1  UNL     1       1.535   0.431  -0.734  1.00  0.00           N  
HETATM    9  C4  UNL     1       2.791   0.112  -0.069  1.00  0.00           C  
HETATM   10  C5  UNL     1       3.969   0.756  -0.757  1.00  0.00           C  
HETATM   11 CL1  UNL     1       3.804   2.524  -0.770  1.00  0.00          CL  
HETATM   12  N2  UNL     1      -1.301   0.175  -0.195  1.00  0.00           N  
HETATM   13  C6  UNL     1      -1.633   1.523  -0.528  1.00  0.00           C  
HETATM   14  C7  UNL     1      -2.000   2.374   0.653  1.00  0.00           C  
HETATM   15 CL2  UNL     1      -2.380   4.014   0.034  1.00  0.00          CL  
HETATM   16  H1  UNL     1      -1.957  -2.432  -1.426  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.843  -2.873   0.105  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.734  -2.402   1.395  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.644  -3.729   0.223  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.573  -0.009  -1.674  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.784   0.422   0.990  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.926  -0.996  -0.192  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.865   0.515  -0.149  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.122   0.334  -1.756  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.482   1.566  -1.244  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.769   1.993  -1.080  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.202   2.493   1.386  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.946   1.992   1.091  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6
CONECT    6    7    7    8   12
CONECT    8    9   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   12   13
CONECT   13   14   25   26
CONECT   14   15   27   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Ketoifosfamide, (S)-isomer	HMDB

Chemical Formula

C₇H₁₃Cl₂N₂O₃P

Average Molecular Weight

275.069

Monoisotopic Molecular Weight

274.004084218

IUPAC Name

3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2λ⁵-oxazaphosphinane-2,4-dione

Traditional Name

4-ketoifosfamide

CAS Registry Number

Not Available

SMILES

ClCCNP1(=O)OCCC(=O)N1CCCl

InChI Identifier

InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13)

InChI Key

PEZLCTIXHCOEOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isofamides. These are oxazaphospholanes containing the isofamide skeleton. Isofamide is a heterocyclic compound made up of a 1,3,2-oxazaphospholane, where the phosphorus atom is part of a phosphodiamide group, and the oxazaphospholane is substituted by two haloalkyl chains.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazaphosphinanes

Sub Class

Isofamides

Direct Parent

Isofamides

Alternative Parents

Substituents

Isofamide
Organic phosphoric acid derivative
Organic phosphoric acid amide
Carboxylic acid derivative
Azacycle
Oxacycle
Alkyl chloride
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organic oxygen compound
Organohalogen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

ifosfamides (CHEBI:80561 )

Ontology

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	13 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-0.089	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.39 m³·mol⁻¹	ChemAxon
Polarizability	24.2 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
DeepCCS	[M+H]+	146.32	30932474
DeepCCS	[M-H]-	143.962	30932474
DeepCCS	[M-2H]-	178.678	30932474
DeepCCS	[M+Na]+	154.018	30932474
AllCCS	[M+H]+	154.8	32859911
AllCCS	[M+H-H2O]+	151.4	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	158.8	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	154.0	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.	4.84 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0058 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1474.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	324.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	131.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	388.3 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	497.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	65.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	907.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	365.9 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	1289.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	314.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	223.4 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	20.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Ketoifosfamide	ClCCNP1(=O)OCCC(=O)N1CCCl	2962.2	Standard polar	33892256
4-Ketoifosfamide	ClCCNP1(=O)OCCC(=O)N1CCCl	2043.4	Standard non polar	33892256
4-Ketoifosfamide	ClCCNP1(=O)OCCC(=O)N1CCCl	2175.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Ketoifosfamide,1TMS,isomer #1	C[Si](C)(C)N(CCCl)P1(=O)OCCC(=O)N1CCCl	2156.9	Semi standard non polar	33892256
4-Ketoifosfamide,1TMS,isomer #1	C[Si](C)(C)N(CCCl)P1(=O)OCCC(=O)N1CCCl	2126.1	Standard non polar	33892256
4-Ketoifosfamide,1TMS,isomer #1	C[Si](C)(C)N(CCCl)P1(=O)OCCC(=O)N1CCCl	3066.6	Standard polar	33892256
4-Ketoifosfamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCl)P1(=O)OCCC(=O)N1CCCl	2424.7	Semi standard non polar	33892256
4-Ketoifosfamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCl)P1(=O)OCCC(=O)N1CCCl	2372.7	Standard non polar	33892256
4-Ketoifosfamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCl)P1(=O)OCCC(=O)N1CCCl	3196.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ketoifosfamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03g1-4890000000-70b09f3838e2ec71629d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ketoifosfamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ketoifosfamide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 10V, Positive-QTOF	splash10-0a4i-9020000000-61b100347818e415b7a8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 20V, Positive-QTOF	splash10-001i-9000000000-1913777d6533a9470ec5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 40V, Positive-QTOF	splash10-0a4i-9000000000-55575a2a20e4b5270778	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 10V, Negative-QTOF	splash10-03di-3790000000-65c483ba55dc262acdb7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 20V, Negative-QTOF	splash10-001i-8900000000-d416672ac210c11662ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 40V, Negative-QTOF	splash10-004l-9000000000-bebe75fba33a4f3c3605	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 10V, Positive-QTOF	splash10-004i-0190000000-857350524f92bcf3baa7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 20V, Positive-QTOF	splash10-004i-1390000000-125e4d12e3fd0e230a4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 40V, Positive-QTOF	splash10-03di-9400000000-b8e82bcd1f6f05491553	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 10V, Negative-QTOF	splash10-00di-0090000000-f86efbbe1892f50c3efc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 20V, Negative-QTOF	splash10-00dl-0960000000-ad8a206b47214fd39275	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketoifosfamide 40V, Negative-QTOF	splash10-03dr-2900000000-865ce1fbfb062cd90eb4	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Ifosfamide Action Pathway		Not Available
Ifosfamide Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

C16554

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99303

PDB ID

Not Available

ChEBI ID

80561

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

Not Available

Showing metabocard for 4-Ketoifosfamide (HMDB0060690)

MOL for HMDB0060690 (4-Ketoifosfamide)

3D MOL for HMDB0060690 (4-Ketoifosfamide)

3D SDF for HMDB0060690 (4-Ketoifosfamide)

3D-SDF for HMDB0060690 (4-Ketoifosfamide)

PDB for HMDB0060690 (4-Ketoifosfamide)

3D PDB for HMDB0060690 (4-Ketoifosfamide)

SMILES for HMDB0060690 (4-Ketoifosfamide)

INCHI for HMDB0060690 (4-Ketoifosfamide)

Structure for HMDB0060690 (4-Ketoifosfamide)

3D Structure for HMDB0060690 (4-Ketoifosfamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra