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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:55:55 UTC

Update Date

2021-09-26 22:54:36 UTC

HMDB ID

HMDB0245883

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxy-11-norcytisine

Description

3-Hydroxy-11-norcytisine, also known as cytisine or tabex, belongs to the class of organic compounds known as pyridodiazepines. These are heterocyclic compounds containing a pyridine fused to a diazepine ring. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. Based on a literature review very few articles have been published on 3-Hydroxy-11-norcytisine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydroxy-11-norcytisine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hydroxy-11-norcytisine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171516432D          

 14 16  0  0  0  0            999 V2000
   -2.2250    1.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -0.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245883

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C2C3CC(CN3)CN2C1=O

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

> <INCHI_KEY>
AFTDVOKQJZAVLI-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O2

> <MOLECULAR_WEIGHT>
192.218

> <EXACT_MASS>
192.089877634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.384920470384408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.6185709226426641

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.026034419768328

> <JCHEM_PKA_STRONGEST_BASIC>
10.159766633907031

> <JCHEM_POLAR_SURFACE_AREA>
52.57

> <JCHEM_REFRACTIVITY>
53.95570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      -4.153   2.009   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.744   1.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.575  -0.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.165  -0.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.076   0.150   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.378  -0.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.362   0.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   2.591   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.345   1.284   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.833  -0.168   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.000   2.767   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.092   1.681   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.502   2.301   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.670   3.832   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    8   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

COMPND    HMDB0245883
HETATM    1  O1  UNL     1      -2.048   1.235  -1.890  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.826   0.479  -0.894  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.852  -0.250  -0.340  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.156  -0.198  -0.831  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.622  -1.074   0.741  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.329  -1.115   1.214  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.290  -0.391   0.672  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.553   0.398  -0.378  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.464   1.199  -1.020  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.802   0.873  -0.457  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.107  -0.580  -0.770  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.925  -1.334   0.432  1.00  0.00           N  
HETATM   13  C9  UNL     1       1.068  -0.500   1.248  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.724   0.856   1.060  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.445   0.358  -1.606  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.426  -1.664   1.196  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.121  -1.758   2.068  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.428   0.947  -2.112  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.284   2.289  -0.904  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.617   1.515  -0.816  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.437  -0.994  -1.543  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.144  -0.693  -1.174  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.855  -1.369   0.922  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.044  -0.814   2.305  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.723   0.913   1.506  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.044   1.674   1.372  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    5    5
CONECT    4   15
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   18   19
CONECT   10   11   14   20
CONECT   11   12   21   22
CONECT   12   13   23
CONECT   13   14   24
CONECT   14   25   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cystisin	MeSH
Cytisine	MeSH
Tabex	MeSH
Tsitizin	MeSH
Citizine	MeSH
Cytisine hydrochloride	MeSH
Cytisine hydrochloride, hydrate	MeSH
Cytisine dihydrochloride, trihydrate	MeSH
Cytisine tetrahydrochloride, trihydrate	MeSH
Cytiton	MeSH

Chemical Formula

C₁₀H₁₂N₂O₂

Average Molecular Weight

192.218

Monoisotopic Molecular Weight

192.089877634

IUPAC Name

5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one

Traditional Name

5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C2C3CC(CN3)CN2C1=O

InChI Identifier

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

InChI Key

AFTDVOKQJZAVLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridodiazepines. These are heterocyclic compounds containing a pyridine fused to a diazepine ring. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridodiazepines

Sub Class

Not Available

Direct Parent

Pyridodiazepines

Alternative Parents

Substituents

Pyrido-para-diazepine
Pyridinone
Hydroxypyridine
Aralkylamine
Pyridine
Pyrrolidine
Heteroaromatic compound
Lactam
Secondary amine
Secondary aliphatic amine
Azacycle
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	0.21	ALOGPS
logP	-1.6	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	10.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.57 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	53.96 m³·mol⁻¹	ChemAxon
Polarizability	19.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	138.351	30932474
DeepCCS	[M-H]-	135.695	30932474
DeepCCS	[M-2H]-	171.932	30932474
DeepCCS	[M+Na]+	147.412	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-11-norcytisine	OC1=CC=C2C3CC(CN3)CN2C1=O	2955.5	Standard polar	33892256
3-Hydroxy-11-norcytisine	OC1=CC=C2C3CC(CN3)CN2C1=O	2044.7	Standard non polar	33892256
3-Hydroxy-11-norcytisine	OC1=CC=C2C3CC(CN3)CN2C1=O	1962.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-11-norcytisine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C3CC(CN3[Si](C)(C)C)CN2C1=O	2075.0	Semi standard non polar	33892256
3-Hydroxy-11-norcytisine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C3CC(CN3[Si](C)(C)C)CN2C1=O	2154.4	Standard non polar	33892256
3-Hydroxy-11-norcytisine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C3CC(CN3[Si](C)(C)C)CN2C1=O	2487.9	Standard polar	33892256
3-Hydroxy-11-norcytisine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C3CC(CN3[Si](C)(C)C(C)(C)C)CN2C1=O	2564.9	Semi standard non polar	33892256
3-Hydroxy-11-norcytisine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C3CC(CN3[Si](C)(C)C(C)(C)C)CN2C1=O	2631.9	Standard non polar	33892256
3-Hydroxy-11-norcytisine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C3CC(CN3[Si](C)(C)C(C)(C)C)CN2C1=O	2749.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-11-norcytisine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-3900000000-491919b7a66975f62196	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-11-norcytisine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-11-norcytisine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-11-norcytisine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-11-norcytisine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-11-norcytisine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 3-Hydroxy-11-norcytisine 10V, Positive-QTOF	splash10-0006-0900000000-a8d387cf703ee8ec5a13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-11-norcytisine 20V, Positive-QTOF	splash10-0006-0900000000-828ded6d4a16d05dfcc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-11-norcytisine 40V, Positive-QTOF	splash10-06vi-1900000000-030379f4c3ab8bbf4fec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-11-norcytisine 10V, Negative-QTOF	splash10-0006-0900000000-18fc00c031adb8129b3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-11-norcytisine 20V, Negative-QTOF	splash10-0006-0900000000-c424d164590c8eda7002	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-11-norcytisine 40V, Negative-QTOF	splash10-06di-1900000000-9d98ce00a2fd0f9bf404	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

28285961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74426088

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Hydroxy-11-norcytisine (HMDB0245883)

MOL for HMDB0245883 (3-Hydroxy-11-norcytisine)

3D MOL for HMDB0245883 (3-Hydroxy-11-norcytisine)

3D SDF for HMDB0245883 (3-Hydroxy-11-norcytisine)

3D-SDF for HMDB0245883 (3-Hydroxy-11-norcytisine)

PDB for HMDB0245883 (3-Hydroxy-11-norcytisine)

3D PDB for HMDB0245883 (3-Hydroxy-11-norcytisine)

SMILES for HMDB0245883 (3-Hydroxy-11-norcytisine)

INCHI for HMDB0245883 (3-Hydroxy-11-norcytisine)

Structure for HMDB0245883 (3-Hydroxy-11-norcytisine)

3D Structure for HMDB0245883 (3-Hydroxy-11-norcytisine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra