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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:20:01 UTC

Update Date

2022-03-07 03:18:01 UTC

HMDB ID

HMDB0094704

Secondary Accession Numbers

HMDB94704

Metabolite Identification

Common Name

N-Propionylmethionine

Description

N-propionylmethionine is classified as a methionine or a Methionine derivative. Methionines are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-propionylmethionine is considered to be a slightly soluble (in water) and a weak acidic compound. N-propionylmethionine can be found in feces.

Structure

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


  Mrv1652308011704202D          

 14 13  0  0  1  0            999 V2000
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  6  9  1  1  0  0  0
  9  7  2  0  0  0  0
  7 10  1  4  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0094704

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CCSC)(N=C(O)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
RBAAEQRITQHPJM-LURJTMIESA-N

> <FORMULA>
C8H15NO3S

> <MOLECULAR_WEIGHT>
205.27

> <EXACT_MASS>
205.077264521

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.638456821958968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(1-hydroxypropylidene)amino]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.4117036406666668

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.102426862723905

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.145573363492275

> <JCHEM_PKA_STRONGEST_BASIC>
1.5187387100616287

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
52.1784

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1-hydroxypropylidene)amino]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.620   2.667   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       6.930   1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   14  H   UNK     0       3.080  -0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4   13                                                       
CONECT    6    4    8    9   14                                             
CONECT    7    3    9   10                                                  
CONECT    8    6   11   12                                                  
CONECT    9    6    7                                                       
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    2    5                                                       
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0094704
HETATM    1  C1  UNL     1       3.540   0.940   0.442  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.760  -0.236  -0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.060   0.164  -1.371  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.825   0.641  -2.432  1.00  0.00           O  
HETATM    5  N1  UNL     1       0.809   0.094  -1.498  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.012  -0.403  -0.400  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.474  -0.092  -0.684  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.299  -0.598   0.440  1.00  0.00           C  
HETATM    9  S1  UNL     1      -4.065  -0.234   0.241  1.00  0.00           S  
HETATM   10  C7  UNL     1      -4.430   1.515   0.312  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.195  -1.837  -0.183  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.792  -2.545  -1.063  1.00  0.00           O  
HETATM   13  O3  UNL     1      -0.221  -2.498   0.948  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.887   1.567   1.105  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.994   1.566  -0.361  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.298   0.498   1.123  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.078  -0.558   0.655  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.522  -1.026  -0.341  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.102   1.625  -2.501  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.241   0.191   0.498  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.626   0.973  -0.922  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.728  -0.653  -1.619  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.221  -1.710   0.490  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.965  -0.127   1.381  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.404   1.929  -0.723  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.675   2.005   0.979  1.00  0.00           H  
HETATM   27  H14 UNL     1      -5.471   1.630   0.733  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.487  -2.820   1.619  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5    5
CONECT    4   19
CONECT    5    6
CONECT    6    7   11   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10
CONECT   10   25   26   27
CONECT   11   12   12   13
CONECT   13   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Propanoylmethionine	ChEBI
N-Propionyl-L-methionine	ChEBI
N-Propionylmethionine	ChEBI

Chemical Formula

C₈H₁₅NO₃S

Average Molecular Weight

205.27

Monoisotopic Molecular Weight

205.077264521

IUPAC Name

(2S)-2-[(1-hydroxypropylidene)amino]-4-(methylsulfanyl)butanoic acid

Traditional Name

(2S)-2-[(1-hydroxypropylidene)amino]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CCSC)(N=C(O)CC)C(O)=O

InChI Identifier

InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1

InChI Key

RBAAEQRITQHPJM-LURJTMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Thia fatty acid
Fatty acyl
Fatty acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkylthioether
Thioether
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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
logP	0.55	ALOGPS
logP	1.41	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.18 m³·mol⁻¹	ChemAxon
Polarizability	21.64 Å³	ChemAxon
Number of Rings	0	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]+	148.396	31661259
DarkChem	[M-H]-	145.468	31661259
DeepCCS	[M+H]+	141.635	30932474
DeepCCS	[M-H]-	139.276	30932474
DeepCCS	[M-2H]-	174.61	30932474
DeepCCS	[M+Na]+	149.069	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	150.5	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	146.3	32859911
AllCCS	[M+Na-2H]-	147.9	32859911
AllCCS	[M+HCOO]-	149.6	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.	3.3 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2009 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1198.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	305.6 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	394.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	753.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	317.6 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	927.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	344.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	302.3 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	82.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Propionylmethionine	[H][C@@](CCSC)(N=C(O)CC)C(O)=O	2937.0	Standard polar	33892256
N-Propionylmethionine	[H][C@@](CCSC)(N=C(O)CC)C(O)=O	1693.3	Standard non polar	33892256
N-Propionylmethionine	[H][C@@](CCSC)(N=C(O)CC)C(O)=O	1756.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Propionylmethionine,1TMS,isomer #1	CCC(=N[C@@H](CCSC)C(=O)O)O[Si](C)(C)C	1761.5	Semi standard non polar	33892256
N-Propionylmethionine,1TMS,isomer #2	CCC(O)=N[C@@H](CCSC)C(=O)O[Si](C)(C)C	1694.5	Semi standard non polar	33892256
N-Propionylmethionine,2TMS,isomer #1	CCC(=N[C@@H](CCSC)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1809.3	Semi standard non polar	33892256
N-Propionylmethionine,1TBDMS,isomer #1	CCC(=N[C@@H](CCSC)C(=O)O)O[Si](C)(C)C(C)(C)C	1989.8	Semi standard non polar	33892256
N-Propionylmethionine,1TBDMS,isomer #2	CCC(O)=N[C@@H](CCSC)C(=O)O[Si](C)(C)C(C)(C)C	1925.4	Semi standard non polar	33892256
N-Propionylmethionine,2TBDMS,isomer #1	CCC(=N[C@@H](CCSC)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2228.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Propionylmethionine GC-MS (Non-derivatized) - 70eV, Positive	splash10-056v-9200000000-0a71297e79aef6d5997d	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Propionylmethionine GC-MS (2 TMS) - 70eV, Positive	splash10-00ai-9242000000-9bb430017b0d34593547	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Propionylmethionine 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 - N-Propionylmethionine 10V, Negative-QTOF	splash10-0udj-9680000000-1120467c27750cd8e082	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 20V, Negative-QTOF	splash10-0002-9200000000-1fbedd9223f3611675b9	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-91d8308dc72476ac9760	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 10V, Positive-QTOF	splash10-0a4s-0920000000-0870ea7ac56b1b9e788a	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 20V, Positive-QTOF	splash10-0udi-3900000000-749a1c0a9dd0f0a7c9b8	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 40V, Positive-QTOF	splash10-0ufr-9700000000-8bc224955b8ddd191e71	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 10V, Positive-QTOF	splash10-0pb9-0930000000-ccb9f3eabe2f090d9855	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 20V, Positive-QTOF	splash10-0udi-2900000000-1b9e8f2fb249dc06eb63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 40V, Positive-QTOF	splash10-03di-9100000000-ea6fe2da6eb31ef9a5cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 10V, Negative-QTOF	splash10-0udj-2790000000-5be4bf0ebce1735fb0fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 20V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Propionylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-5b16791ee548ad420ebe	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19975750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21117855

PDB ID

Not Available

ChEBI ID

137541

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 N-Propionylmethionine (HMDB0094704)

MOL for HMDB0094704 (N-Propionylmethionine)

3D MOL for HMDB0094704 (N-Propionylmethionine)

3D SDF for HMDB0094704 (N-Propionylmethionine)

3D-SDF for HMDB0094704 (N-Propionylmethionine)

PDB for HMDB0094704 (N-Propionylmethionine)

3D PDB for HMDB0094704 (N-Propionylmethionine)

SMILES for HMDB0094704 (N-Propionylmethionine)

INCHI for HMDB0094704 (N-Propionylmethionine)

Structure for HMDB0094704 (N-Propionylmethionine)

3D Structure for HMDB0094704 (N-Propionylmethionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra