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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:36 UTC

HMDB ID

HMDB0001324

Secondary Accession Numbers

HMDB01324

Metabolite Identification

Common Name

N'-Hydroxymethylnorcotinine

Description

N'-Hydroxymethylnorcotinine belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. N'-Hydroxymethylnorcotinine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make n'-hydroxymethylnorcotinine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N'-Hydroxymethylnorcotinine.

Structure

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


  Mrv0541 02231219032D          

 14 15  0  0  1  0            999 V2000
    9.1230   -8.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907   -7.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5207   -9.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -11.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361   -9.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882   -9.6980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8556   -9.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6007   -8.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7757   -8.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882  -10.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -10.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882  -12.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026  -10.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026  -11.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001324

> <DATABASE_NAME>
hmdb

> <SMILES>
OCN1[C@@H](CCC1=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1

> <INCHI_KEY>
GQUFOBHEPVFQMD-VIFPVBQESA-N

> <FORMULA>
C10H12N2O2

> <MOLECULAR_WEIGHT>
192.2145

> <EXACT_MASS>
192.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.369557697079934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.3693665419999999

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004888910066967

> <JCHEM_PKA_STRONGEST_BASIC>
4.78874951524906

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
50.3823

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      17.030 -16.643   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      19.209 -14.487   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      19.639 -17.198   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      19.551 -21.953   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      18.174 -17.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.885 -18.103   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.130 -17.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.655 -15.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.115 -15.733   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.885 -19.643   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.551 -20.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.885 -22.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.218 -20.413   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.218 -21.953   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    5    6    9                                                  
CONECT    4   11   12                                                       
CONECT    5    1    3                                                       
CONECT    6    3    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    3    8                                                  
CONECT   10    6   11   13                                                  
CONECT   11    4   10                                                       
CONECT   12    4   14                                                       
CONECT   13   10   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0001324
HETATM    1  O1  UNL     1      -2.796   1.544   1.424  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.066   1.246   0.453  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.670   2.119  -0.701  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.297   1.613  -1.008  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.359   0.117  -0.715  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.945  -0.246  -0.107  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.821  -1.052  -0.801  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.055  -1.417  -0.267  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.424  -0.970   0.983  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.556  -0.185   1.644  1.00  0.00           N  
HETATM   11  C9  UNL     1       1.351   0.180   1.138  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.443  -0.014   0.233  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.849  -1.238   0.874  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.825  -1.917   0.124  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.629   3.193  -0.368  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.391   2.000  -1.538  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.024   1.807  -2.048  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.413   2.091  -0.328  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.513  -0.457  -1.629  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.561  -1.426  -1.797  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.756  -2.049  -0.797  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.390  -1.234   1.443  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.663   0.818   1.693  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.960  -1.890   1.019  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.295  -1.068   1.875  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.866  -1.564  -0.799  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   12   19
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11
CONECT   11   23
CONECT   12   13
CONECT   13   14   24   25
CONECT   14   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(5S)-1-(Hydroxymethyl)-5-(3-pyridinyl)-2-pyrrolidinone	HMDB
(S)-1-(Hydroxymethyl)-5-(3-pyridinyl)-2-pyrrolidinone	HMDB
N'-hydroxymethyl-norcotinine	HMDB
N-(Hydroxymethyl)-norcotinine	HMDB
N-Hydroxymethylnorcotinine	HMDB, MeSH
5-(3'-Pyridyl)-1-hydroxymethyl-2-pyrrolidone	MeSH, HMDB
N-(Hydroxymethyl)norcotinine	MeSH, HMDB

Chemical Formula

C₁₀H₁₂N₂O₂

Average Molecular Weight

192.2145

Monoisotopic Molecular Weight

192.089877638

IUPAC Name

(5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one

Traditional Name

(5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one

CAS Registry Number

157129-55-0

SMILES

OCN1[C@@H](CCC1=O)C1=CN=CC=C1

InChI Identifier

InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1

InChI Key

GQUFOBHEPVFQMD-VIFPVBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyrrolidinylpyridines

Direct Parent

Pyrrolidinylpyridines

Alternative Parents

Substituents

Pyrrolidinylpyridine
Alkaloid or derivatives
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Lactam
Carboxamide group
Alkanolamine
Carboxylic acid derivative
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0001324)
Kidney (HMDB: HMDB0001324)

Source

Endogenous

Endogenous (HMDB: HMDB0001324)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	41 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	-0.37	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.38 m³·mol⁻¹	ChemAxon
Polarizability	19.37 Å³	ChemAxon
Number of Rings	2	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]+	144.316	31661259
DarkChem	[M-H]-	144.488	31661259
AllCCS	[M+H]+	142.691	32859911
AllCCS	[M-H]-	143.484	32859911
DeepCCS	[M+H]+	144.393	30932474
DeepCCS	[M-H]-	141.997	30932474
DeepCCS	[M-2H]-	175.778	30932474
DeepCCS	[M+Na]+	150.393	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	138.3	32859911
AllCCS	[M+NH4]+	146.8	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	143.5	32859911
AllCCS	[M+Na-2H]-	143.8	32859911
AllCCS	[M+HCOO]-	144.2	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.	2.45 minutes	32390414
Predicted by Siyang on May 30, 2022	8.6502 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.93 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	111.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	599.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	244.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	82.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	43.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	232.8 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	258.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	152.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	571.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	40.6 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	704.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	161.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	431.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	363.6 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	198.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N'-Hydroxymethylnorcotinine	OCN1[C@@H](CCC1=O)C1=CN=CC=C1	2742.3	Standard polar	33892256
N'-Hydroxymethylnorcotinine	OCN1[C@@H](CCC1=O)C1=CN=CC=C1	1890.3	Standard non polar	33892256
N'-Hydroxymethylnorcotinine	OCN1[C@@H](CCC1=O)C1=CN=CC=C1	1895.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N'-Hydroxymethylnorcotinine,1TMS,isomer #1	C[Si](C)(C)OCN1C(=O)CC[C@H]1C1=CC=CN=C1	1881.5	Semi standard non polar	33892256
N'-Hydroxymethylnorcotinine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCN1C(=O)CC[C@H]1C1=CC=CN=C1	2121.2	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'-Hydroxymethylnorcotinine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-8900000000-17e9e39a9b5afb58256d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-Hydroxymethylnorcotinine GC-MS (1 TMS) - 70eV, Positive	splash10-0fmu-9620000000-19d9b62ccf39d4748dee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-Hydroxymethylnorcotinine 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'-Hydroxymethylnorcotinine 10V, Positive-QTOF	splash10-0006-0900000000-2ce4c144463a7f9602f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 20V, Positive-QTOF	splash10-03dl-0900000000-bf4d3364aa1c4a6dd24d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 40V, Positive-QTOF	splash10-0016-8900000000-0228fbf30573fb64ab04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 10V, Negative-QTOF	splash10-0006-1900000000-d950c1f0ed34cdc857c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 20V, Negative-QTOF	splash10-03di-0900000000-c95a6479159dd1562f5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 40V, Negative-QTOF	splash10-003r-6900000000-ccd043d1f721b14556d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 10V, Negative-QTOF	splash10-01ox-1900000000-db05356c09c3425c9537	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 20V, Negative-QTOF	splash10-03fu-7900000000-a09c9d29c00ae37fa7d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 40V, Negative-QTOF	splash10-004l-9400000000-549ed23749cb2d367e67	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 10V, Positive-QTOF	splash10-004l-0900000000-c27938c67ab0c04df217	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 20V, Positive-QTOF	splash10-01t9-1900000000-ef03585c40e1d2f6cc14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 40V, Positive-QTOF	splash10-00kf-9400000000-afd453d0634cceb28616	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Kidney
Liver

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022555

KNApSAcK ID

Not Available

Chemspider ID

30776545

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201488

PDB ID

Not Available

ChEBI ID

173526

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'-Hydroxymethylnorcotinine (HMDB0001324)

MOL for HMDB0001324 (N'-Hydroxymethylnorcotinine)

3D MOL for HMDB0001324 (N'-Hydroxymethylnorcotinine)

3D SDF for HMDB0001324 (N'-Hydroxymethylnorcotinine)

3D-SDF for HMDB0001324 (N'-Hydroxymethylnorcotinine)

PDB for HMDB0001324 (N'-Hydroxymethylnorcotinine)

3D PDB for HMDB0001324 (N'-Hydroxymethylnorcotinine)

SMILES for HMDB0001324 (N'-Hydroxymethylnorcotinine)

INCHI for HMDB0001324 (N'-Hydroxymethylnorcotinine)

Structure for HMDB0001324 (N'-Hydroxymethylnorcotinine)

3D Structure for HMDB0001324 (N'-Hydroxymethylnorcotinine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra