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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:47:33 UTC

Update Date

2021-09-26 23:04:30 UTC

HMDB ID

HMDB0252111

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Etofylline

Description

7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, also known as oxyphyllin, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review very few articles have been published on 7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Etofylline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etofylline 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

  Mrv1572004221603172D          

 16 17  0  0  0  0            999 V2000
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252111

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3

> <INCHI_KEY>
NWPRCRWQMGIBOT-UHFFFAOYSA-N

> <FORMULA>
C9H12N4O3

> <MOLECULAR_WEIGHT>
224.22

> <EXACT_MASS>
224.090940262

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.855168442316007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.2357476036666664

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.447593236777998

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9707769397543874

> <JCHEM_POLAR_SURFACE_AREA>
78.67

> <JCHEM_REFRACTIVITY>
56.12349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etofylline

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.726   3.192   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4   13                                                       
CONECT    4    3   14                                                       
CONECT    5   10   13                                                       
CONECT    6    7    8   13                                                  
CONECT    7    6   10   11                                                  
CONECT    8    6   12   15                                                  
CONECT    9   11   12   16                                                  
CONECT   10    5    7                                                       
CONECT   11    1    7    9                                                  
CONECT   12    2    8    9                                                  
CONECT   13    3    5    6                                                  
CONECT   14    4                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0252111
HETATM    1  C1  UNL     1      -2.546   2.277   0.674  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.780   1.078   0.328  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.468   1.142   0.065  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.095   2.253   0.121  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.192  -0.022  -0.255  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.510  -1.220  -0.296  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.373  -2.165  -0.628  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.575  -1.562  -0.783  1.00  0.00           C  
HETATM    9  N3  UNL     1       1.467  -0.246  -0.555  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.541   0.691  -0.632  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.227   0.818   0.735  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.716  -0.440   1.087  1.00  0.00           O  
HETATM   13  N4  UNL     1      -1.833  -1.259  -0.027  1.00  0.00           N  
HETATM   14  C8  UNL     1      -2.584  -2.492  -0.064  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.433  -0.096   0.280  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.665  -0.128   0.531  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.186   2.533  -0.192  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.144   2.005   1.570  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.890   3.124   0.925  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.491  -2.071  -1.054  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.230   1.715  -0.904  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.341   0.409  -1.349  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.555   1.227   1.497  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.103   1.494   0.658  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.543  -0.672   0.632  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.624  -2.288   0.217  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.198  -3.244   0.659  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.589  -2.863  -1.101  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   15
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   13
CONECT    7    8    8
CONECT    8    9   20
CONECT    9   10
CONECT   10   11   21   22
CONECT   11   12   23   24
CONECT   12   25
CONECT   13   14   15
CONECT   14   26   27   28
CONECT   15   16   16
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Oxyphyllin	Kegg
Oxyphylline	MeSH
Aethophyllinum	MeSH
beta-Hydroxyethyltheophylline	MeSH
Etofylline	MeSH
Etophylline	MeSH
7-(2-Hydroxyethyl)theophylline	MeSH
Soluphylline	MeSH
Etophyllin	MeSH
Oxyethyltheophylline	MeSH

Chemical Formula

C₉H₁₂N₄O₃

Average Molecular Weight

224.22

Monoisotopic Molecular Weight

224.090940262

IUPAC Name

7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

etofylline

CAS Registry Number

Not Available

SMILES

CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3

InChI Key

NWPRCRWQMGIBOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Alkanolamine
Azacycle
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
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	-0.73	ALOGPS
logP	-1.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	15.45	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.12 m³·mol⁻¹	ChemAxon
Polarizability	21.86 Å³	ChemAxon
Number of Rings	2	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]+	148.633	30932474
DeepCCS	[M-H]-	146.238	30932474
DeepCCS	[M-2H]-	180.113	30932474
DeepCCS	[M+Na]+	154.679	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.4	32859911
AllCCS	[M+NH4]+	151.8	32859911
AllCCS	[M+Na]+	152.9	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	150.4	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etofylline	CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O	2593.6	Standard polar	33892256
Etofylline	CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O	2072.0	Standard non polar	33892256
Etofylline	CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O	2046.4	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 - Etofylline GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0910000000-aa0268cfd606377363a6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etofylline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etofylline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etofylline GC-MS (TBDMS_1_1) - 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 - Etofylline 65V, Positive-QTOF	splash10-00di-1900000000-a9e3fca70bba91d133c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 5V, Positive-QTOF	splash10-00c0-2940000000-b7559253a84cf660d03b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 60V, Positive-QTOF	splash10-00e9-1900000000-373a28f9500754d4b825	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 80V, Positive-QTOF	splash10-014i-9200000000-fba5f0172d3c92f33730	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 70V, Positive-QTOF	splash10-00di-2900000000-6898196cee3b0c993eae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 75V, Positive-QTOF	splash10-00di-4900000000-cdf0ef9fdb74c8e43104	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 40V, Positive-QTOF	splash10-00e9-0900000000-10b1ada090a96d2d8692	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 55V, Positive-QTOF	splash10-0089-0900000000-8a1206d50ea3ca9f3df0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 50V, Positive-QTOF	splash10-0089-0900000000-22a9dced6bdafc3d023e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 10V, Positive-QTOF	splash10-004i-0490000000-7fbc00cd39fb2f24e70d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 45V, Positive-QTOF	splash10-001i-0900000000-e956b56d9609cbf36066	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 15V, Positive-QTOF	splash10-00e9-2910000000-ce39cf85a1c354a85a2d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 70V, Positive-QTOF	splash10-00di-2900000000-b441801a742f8ea011ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 50V, Positive-QTOF	splash10-014i-9100000000-b2389caf9148ad7be861	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 20V, Positive-QTOF	splash10-00e9-3900000000-299695f036afea865240	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 5V, Positive-QTOF	splash10-00c0-2940000000-9773f78d5c3f7c0d8563	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 20V, Positive-QTOF	splash10-004i-0490000000-12c8d4913c6d6b9219c1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 15V, Positive-QTOF	splash10-00e9-2910000000-f408d6299bce7f3a0388	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etofylline 20V, Positive-QTOF	splash10-00e9-3900000000-449c199c81cde0c0c44c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline 10V, Positive-QTOF	splash10-004i-0090000000-394c979c5fc7e87429d8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline 20V, Positive-QTOF	splash10-0ar0-1970000000-77a8d1c38133e79ac321	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline 40V, Positive-QTOF	splash10-0ab9-4900000000-5bccd5846edcf8641749	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline 10V, Negative-QTOF	splash10-00di-0490000000-7af03162e9ddd987fc4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline 20V, Negative-QTOF	splash10-00b9-1940000000-b256ad37245c60c8f7f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline 40V, Negative-QTOF	splash10-0rkc-9800000000-8bb34da98627522a5547	2016-08-03	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	¹³C NMR Spectrum (1D, 1000 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	¹H NMR Spectrum (1D, 200 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	¹³C NMR Spectrum (1D, 300 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	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

1820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 Etofylline (HMDB0252111)

MOL for HMDB0252111 (Etofylline)

3D MOL for HMDB0252111 (Etofylline)

3D SDF for HMDB0252111 (Etofylline)

3D-SDF for HMDB0252111 (Etofylline)

PDB for HMDB0252111 (Etofylline)

3D PDB for HMDB0252111 (Etofylline)

SMILES for HMDB0252111 (Etofylline)

INCHI for HMDB0252111 (Etofylline)

Structure for HMDB0252111 (Etofylline)

3D Structure for HMDB0252111 (Etofylline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra