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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 18:55:11 UTC

Update Date

2019-07-23 07:14:51 UTC

HMDB ID

HMDB0060686

Secondary Accession Numbers

HMDB60686

Metabolite Identification

Common Name

4-Ketocyclophosphamide

Description

4-Ketocyclophosphamide is a metabolite of cyclophosphamide. Cyclophosphamide (trade names Endoxan, Cytoxan, Neosar, Procytox, Revimmune), also known as cytophosphane, is a nitrogen mustard alkylating agent, from the oxazophorines group. An alkylating agent adds an alkyl group (CnH2n+1) to DNA. It attaches the alkyl group to the guanine base of DNA, at the number 7 nitrogen atom of the imidazole ring. It is used to treat various types of cancer and some autoimmune disorders. (Wikipedia)

Structure

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

 
  Mrv0541 06181311552D          
 
 15 15  0  0  0  0            999 V2000
   14.0830   -9.7644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0796   -8.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8057  -10.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3708  -10.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3674   -9.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7851   -8.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3639   -8.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091  -10.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3777  -11.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5007   -8.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585   -8.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0968  -11.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5180  -11.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2096   -8.5119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9428   -8.5463    0.0000 Cl  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
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060686

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCCN(CCCl)P1(=O)NC(=O)CCO1

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

> <INCHI_KEY>
VBMZHOCORXMDJU-UHFFFAOYSA-N

> <FORMULA>
C7H13Cl2N2O3P

> <MOLECULAR_WEIGHT>
275.069

> <EXACT_MASS>
274.004084218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.82785025024495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.08861310999999968

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.212084959925237

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
58.391200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

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

> <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      26.288 -18.227   0.000  0.00  0.00           P+0
HETATM    2  N   UNK     0      26.282 -16.685   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      27.637 -18.985   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      24.959 -19.004   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.952 -17.456   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      27.599 -15.908   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.946 -15.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.644 -20.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.972 -20.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.935 -16.660   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.629 -16.711   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.314 -21.316   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      28.967 -21.291   0.000  0.00  0.00           O+0
HETATM   14 Cl   UNK     0      30.258 -15.889   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      22.293 -15.953   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1    8                                                       
CONECT    4    1    9                                                       
CONECT    5    1                                                            
CONECT    6    2   10                                                       
CONECT    7    2   11                                                       
CONECT    8    3   12   13                                                  
CONECT    9    4   12                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8    9                                                       
CONECT   13    8                                                            
CONECT   14   10                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0060686
HETATM    1  O1  UNL     1       2.895   0.362   2.741  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.501   0.346   1.556  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.303  -0.370   0.560  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.778  -0.313  -0.833  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.438  -0.756  -0.845  1.00  0.00           O  
HETATM    6  P1  UNL     1       0.538   0.559  -0.280  1.00  0.00           P  
HETATM    7  O3  UNL     1       0.661   1.751  -1.211  1.00  0.00           O  
HETATM    8  N1  UNL     1      -1.139   0.168   0.046  1.00  0.00           N  
HETATM    9  C4  UNL     1      -1.587  -0.957  -0.717  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.068  -2.286  -0.223  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -1.740  -3.540  -1.315  1.00  0.00          CL  
HETATM   12  C6  UNL     1      -1.864   1.390  -0.282  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.278   1.364   0.202  1.00  0.00           C  
HETATM   14 CL2  UNL     1      -3.222   1.168   1.989  1.00  0.00          CL  
HETATM   15  N2  UNL     1       1.276   1.037   1.236  1.00  0.00           N  
HETATM   16  H1  UNL     1       3.400  -1.435   0.857  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.327   0.050   0.604  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.397  -0.948  -1.484  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.781   0.737  -1.217  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.285  -0.868  -1.803  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.687  -0.988  -0.740  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.526  -2.493   0.789  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.009  -2.384  -0.182  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.754   1.665  -1.358  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.327   2.198   0.264  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.864   0.501  -0.173  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.837   2.280  -0.037  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.872   1.761   1.857  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6
CONECT    6    7    7    8   15
CONECT    8    9   12
CONECT    9   10   20   21
CONECT   10   11   22   23
CONECT   12   13   24   25
CONECT   13   14   26   27
CONECT   15   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Ketocyclophosphamide, (S)-isomer	HMDB
4-Ketocyclophosphamide, (R)-isomer	HMDB

Chemical Formula

C₇H₁₃Cl₂N₂O₃P

Average Molecular Weight

275.069

Monoisotopic Molecular Weight

274.004084218

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

ClCCN(CCCl)P1(=O)NC(=O)CCO1

InChI Identifier

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

InChI Key

VBMZHOCORXMDJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Nitrogen mustard compounds

Direct Parent

Nitrogen mustard compounds

Alternative Parents

Substituents

Nitrogen mustard
Organic phosphoric acid derivative
Organic phosphoric acid amide
Organoheterocyclic compound
Oxacycle
Azacycle
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organochloride
Organopnictogen compound
Organohalogen compound
Organic oxygen compound
Alkyl halide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

nitrogen mustard (CHEBI:1887 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060686)

Organ

Liver (HMDB: HMDB0060686)
Kidney (HMDB: HMDB0060686)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060686)

Source

Endogenous

Endogenous (HMDB: HMDB0060686)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Cyclophosphamide Action Pathway (PathBank: SMP0000447)

Metabolic pathway

Cyclophosphamide Metabolism Pathway (PathBank: SMP0000604)

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	14.3 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-0.089	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	8.21	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	23.83 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]+	152.944	30932474
DeepCCS	[M-H]-	149.347	30932474
DeepCCS	[M-2H]-	186.077	30932474
DeepCCS	[M+Na]+	161.74	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.3	32859911
AllCCS	[M+NH4]+	157.8	32859911
AllCCS	[M+Na]+	158.7	32859911
AllCCS	[M-H]-	151.2	32859911
AllCCS	[M+Na-2H]-	152.1	32859911
AllCCS	[M+HCOO]-	153.2	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.	4.63 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6833 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1585.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	359.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	225.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	431.4 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	500.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	63.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	980.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	386.2 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	1348.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	324.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	262.5 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	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Ketocyclophosphamide	ClCCN(CCCl)P1(=O)NC(=O)CCO1	3132.3	Standard polar	33892256
4-Ketocyclophosphamide	ClCCN(CCCl)P1(=O)NC(=O)CCO1	2047.9	Standard non polar	33892256
4-Ketocyclophosphamide	ClCCN(CCCl)P1(=O)NC(=O)CCO1	2190.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Ketocyclophosphamide,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CCOP1(=O)N(CCCl)CCCl	2090.8	Semi standard non polar	33892256
4-Ketocyclophosphamide,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CCOP1(=O)N(CCCl)CCCl	2124.4	Standard non polar	33892256
4-Ketocyclophosphamide,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CCOP1(=O)N(CCCl)CCCl	2864.8	Standard polar	33892256
4-Ketocyclophosphamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCOP1(=O)N(CCCl)CCCl	2354.4	Semi standard non polar	33892256
4-Ketocyclophosphamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCOP1(=O)N(CCCl)CCCl	2388.6	Standard non polar	33892256
4-Ketocyclophosphamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCOP1(=O)N(CCCl)CCCl	2982.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ketocyclophosphamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q0-3960000000-d4ee69c4b1af29ee0b79	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ketocyclophosphamide 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-Ketocyclophosphamide 10V, Positive-QTOF	splash10-0a6r-9150000000-a5fe23eb32924f1c101d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 20V, Positive-QTOF	splash10-006x-9800000000-6de17123e0f5162e9a8b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 40V, Positive-QTOF	splash10-0bvi-9000000000-99792497718e2c066f20	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 10V, Negative-QTOF	splash10-03di-1690000000-0ae369eead37fb2bb6ea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 20V, Negative-QTOF	splash10-00dl-9000000000-ffa9969f204bd6d68bb8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 40V, Negative-QTOF	splash10-0007-9000000000-7c9a945230dd65d33ef4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 10V, Positive-QTOF	splash10-004i-1490000000-06cf3f86b8a2918caea1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 20V, Positive-QTOF	splash10-057i-2940000000-bd20f30390805f5f11c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 40V, Positive-QTOF	splash10-03di-9200000000-46a634ff820fbda1e6db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 10V, Negative-QTOF	splash10-00di-0090000000-25eb03240c1ec5a1c446	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 20V, Negative-QTOF	splash10-00e9-2390000000-be3c5228dbf1f7a8f8bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ketocyclophosphamide 40V, Negative-QTOF	splash10-01si-9210000000-7758cd4ad83b31237ca4	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
Cyclophosphamide Action Pathway		Not Available
Cyclophosphamide 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

31058

KEGG Compound ID

C07644

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

33676

PDB ID

Not Available

ChEBI ID

1887

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-Ketocyclophosphamide (HMDB0060686)

MOL for HMDB0060686 (4-Ketocyclophosphamide)

3D MOL for HMDB0060686 (4-Ketocyclophosphamide)

3D SDF for HMDB0060686 (4-Ketocyclophosphamide)

3D-SDF for HMDB0060686 (4-Ketocyclophosphamide)

PDB for HMDB0060686 (4-Ketocyclophosphamide)

3D PDB for HMDB0060686 (4-Ketocyclophosphamide)

SMILES for HMDB0060686 (4-Ketocyclophosphamide)

INCHI for HMDB0060686 (4-Ketocyclophosphamide)

Structure for HMDB0060686 (4-Ketocyclophosphamide)

3D Structure for HMDB0060686 (4-Ketocyclophosphamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra