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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:46:49 UTC

Update Date

2021-09-26 23:04:29 UTC

HMDB ID

HMDB0252100

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Etilefrine

Description

Etilefrine, also known as corcanfol, belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Etilefrine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Etilefrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etilefrine 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

HEADER    PROTEIN                                 10-JUN-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUN-14         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    4    6   10                                                  
CONECT    9    5    6   12                                                  
CONECT   10    7    8   13                                                  
CONECT   11    2    7                                                       
CONECT   12    9                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0252100
HETATM    1  C1  UNL     1      -4.485  -0.766  -0.479  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.040  -0.740  -0.014  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.473   0.555  -0.027  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.134   0.714   0.405  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.103   0.123  -0.507  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.213  -1.238  -0.697  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.285   0.376  -0.074  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.532   1.147   1.023  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.857   1.382   1.414  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.882   0.822   0.672  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.649   0.045  -0.432  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.673  -0.521  -1.184  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.317  -0.167  -0.791  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.704   0.010  -1.245  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.204  -0.705   0.359  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.657  -1.745  -0.973  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.455  -1.421  -0.657  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.069  -1.147   1.027  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.808   1.229  -0.718  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.994   0.199   1.408  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.924   1.815   0.544  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.246   0.567  -1.548  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.200  -1.685   0.198  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.762   1.611   1.643  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.054   1.996   2.289  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.909   0.991   0.956  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.616  -0.358  -0.915  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.173  -0.791  -1.677  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6    7   22
CONECT    6   23
CONECT    7    8    8   13
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   13   13
CONECT   12   27
CONECT   13   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Corcanfol	Kegg
Adrenam	MeSH
Effortil	MeSH
Ethyladrianol	MeSH
Etilefrin-ratiopharm	MeSH
Hydrochloride, etilefrine pivalate	MeSH
CT Arzneimittel brand OF etilefrine hydrochloride	MeSH
Aliud brand OF etilefrine hydrochloride	MeSH
Bioflutin	MeSH
Boehringer ingelheim brand OF etilefrine hydrochloride	MeSH
Ethylnorphenylephrine	MeSH
Etilefrin	MeSH
Etilefrin al	MeSH
Etilefrin ratiopharm	MeSH
Etilefrine pivalate hydrochloride	MeSH
Fetanol	MeSH
Hydrochloride, etilefrine	MeSH
Südmedica brand OF etilefrine hydrochloride	MeSH
Thomasin	MeSH
Adrianol, ethyl	MeSH
Alpharma brand OF etilefrine hydrochloride	MeSH
Efortil	MeSH
Ethylphenylephrine	MeSH
Eti puren	MeSH
Fher brand OF etilefrine hydrochloride	MeSH
NAM brand OF etilefrine hydrochloride	MeSH
Etil von CT	MeSH
Apogepha brand OF etilefrine hydrochloride	MeSH
Cardanat	MeSH
Circupon	MeSH
Ethyl adrianol	MeSH
Eti-puren	MeSH
Etilefrine hydrochloride	MeSH
Phetanol	MeSH
Pivalate hydrochloride, etilefrine	MeSH
Temmler brand OF etilefrine hydrochloride	MeSH
CT-Arzneimittel brand OF etilefrine hydrochloride	MeSH
Ratiopharm brand OF etilefrine hydrochloride	MeSH

Chemical Formula

C₁₀H₁₅NO₂

Average Molecular Weight

181.2316

Monoisotopic Molecular Weight

181.110278729

IUPAC Name

3-[2-(ethylamino)-1-hydroxyethyl]phenol

Traditional Name

thomasin

CAS Registry Number

Not Available

SMILES

CCNCC(O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3

InChI Key

SQVIAVUSQAWMKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.01	ALOGPS
logP	0.23	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52 m³·mol⁻¹	ChemAxon
Polarizability	19.78 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]+	140.434	30932474
DeepCCS	[M-H]-	136.757	30932474
DeepCCS	[M-2H]-	174.198	30932474
DeepCCS	[M+Na]+	149.736	30932474
AllCCS	[M+H]+	141.1	32859911
AllCCS	[M+H-H2O]+	136.9	32859911
AllCCS	[M+NH4]+	145.0	32859911
AllCCS	[M+Na]+	146.1	32859911
AllCCS	[M-H]-	142.4	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etilefrine	CCNCC(O)C1=CC(O)=CC=C1	2757.8	Standard polar	33892256
Etilefrine	CCNCC(O)C1=CC(O)=CC=C1	1632.2	Standard non polar	33892256
Etilefrine	CCNCC(O)C1=CC(O)=CC=C1	1737.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Etilefrine,3TMS,isomer #1	CCN(CC(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1)[Si](C)(C)C	1849.6	Semi standard non polar	33892256
Etilefrine,3TMS,isomer #1	CCN(CC(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1)[Si](C)(C)C	1861.5	Standard non polar	33892256
Etilefrine,3TMS,isomer #1	CCN(CC(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1)[Si](C)(C)C	1914.8	Standard polar	33892256
Etilefrine,3TBDMS,isomer #1	CCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2545.7	Semi standard non polar	33892256
Etilefrine,3TBDMS,isomer #1	CCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2464.1	Standard non polar	33892256
Etilefrine,3TBDMS,isomer #1	CCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2278.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-095e0ad872f2de257b08	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etilefrine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etilefrine , positive-QTOF	splash10-05no-3900000000-dc75520c0fb8e17d3ef6	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 10V, Positive-QTOF	splash10-03e9-1900000000-1064ab5c0338332aded2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 20V, Positive-QTOF	splash10-03xr-1900000000-2f99fbff2e87fc630914	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 40V, Positive-QTOF	splash10-00os-9400000000-7a71ef90f7c9d235e70a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 10V, Negative-QTOF	splash10-001i-1900000000-b8ae88d8c02e6341b164	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 20V, Negative-QTOF	splash10-01po-5900000000-9e176d30ee4d1e04e09a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 40V, Negative-QTOF	splash10-0006-9200000000-9365f0ffc32c3e95bba8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 10V, Positive-QTOF	splash10-01q9-0900000000-f0ec11896e0e45ae686e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 20V, Positive-QTOF	splash10-0ck9-1900000000-116c5ed099afd6e5a3a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 40V, Positive-QTOF	splash10-014i-9400000000-fead15bfb8557f794363	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 10V, Negative-QTOF	splash10-001i-0900000000-a0ea032c12eaf07cb9a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 20V, Negative-QTOF	splash10-00r6-4900000000-f8e7b29148d68d573817	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etilefrine 40V, Negative-QTOF	splash10-0006-9700000000-c1e3b24167261d080a89	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	¹H NMR Spectrum (1D, 500 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	¹³C NMR Spectrum (1D, 600 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	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	¹H NMR Spectrum (1D, 900 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

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

DB08985

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Etilefrine

METLIN ID

Not Available

PubChem Compound

Not Available

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 Etilefrine (HMDB0252100)

MOL for HMDB0252100 (Etilefrine)

3D MOL for HMDB0252100 (Etilefrine)

3D SDF for HMDB0252100 (Etilefrine)

3D-SDF for HMDB0252100 (Etilefrine)

PDB for HMDB0252100 (Etilefrine)

3D PDB for HMDB0252100 (Etilefrine)

SMILES for HMDB0252100 (Etilefrine)

INCHI for HMDB0252100 (Etilefrine)

Structure for HMDB0252100 (Etilefrine)

3D Structure for HMDB0252100 (Etilefrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra