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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:02:56 UTC

Update Date

2021-09-26 22:57:49 UTC

HMDB ID

HMDB0247895

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acefylline

Description

Acefylline 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 a significant number of articles have been published on Acefylline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acefylline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acefylline 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


  Mrv1572004221607022D          

 17 18  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
   -0.6284   -0.6979    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
    0.6411   -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
   -1.7575    0.3126    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
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  4  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  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247895

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

> <INCHI_KEY>
HCYFGRCYSCXKNQ-UHFFFAOYSA-N

> <FORMULA>
C9H10N4O4

> <MOLECULAR_WEIGHT>
238.203

> <EXACT_MASS>
238.070204818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.81266792857246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.0676622833333338

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2622646839458302

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0357759017948838

> <JCHEM_POLAR_SURFACE_AREA>
95.74000000000001

> <JCHEM_REFRACTIVITY>
55.9158

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acefylline

> <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      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.250   1.728   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      -3.281   0.583   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    5   13                                                       
CONECT    4   10   13                                                       
CONECT    5    3   14   15                                                  
CONECT    6    7    8   13                                                  
CONECT    7    6   10   11                                                  
CONECT    8    6   12   16                                                  
CONECT    9   11   12   17                                                  
CONECT   10    4    7                                                       
CONECT   11    1    7    9                                                  
CONECT   12    2    8    9                                                  
CONECT   13    3    4    6                                                  
CONECT   14    5                                                            
CONECT   15    5                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0247895
HETATM    1  C1  UNL     1      -2.446   2.171  -0.715  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.692   0.957  -0.426  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.419   1.099  -0.032  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.075   2.243   0.074  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.340  -0.036   0.255  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.306  -1.242   0.104  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.605  -2.182   0.430  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.749  -1.557   0.763  1.00  0.00           C  
HETATM    9  N3  UNL     1       1.621  -0.226   0.666  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.547   0.832   0.912  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.346   1.242  -0.239  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.180   2.171  -0.079  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.266   0.690  -1.507  1.00  0.00           O  
HETATM   14  N4  UNL     1      -1.587  -1.355  -0.294  1.00  0.00           N  
HETATM   15  C8  UNL     1      -2.221  -2.652  -0.438  1.00  0.00           C  
HETATM   16  C9  UNL     1      -2.278  -0.238  -0.559  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.480  -0.359  -0.931  1.00  0.00           O  
HETATM   18  H1  UNL     1      -1.995   3.031  -0.203  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.479   2.365  -1.790  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.466   2.032  -0.262  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.638  -2.070   1.064  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.192   0.506   1.778  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.000   1.721   1.287  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.900  -0.095  -1.715  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.269  -2.927  -1.513  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.229  -2.686   0.015  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.591  -3.436   0.049  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   16
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   14
CONECT    7    8    8
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   22   23
CONECT   11   12   12   13
CONECT   13   24
CONECT   14   15   16
CONECT   15   25   26   27
CONECT   16   17   17
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Theophylline-7-acetic acid	HMDB
7-Theophyllineacetic acid	HMDB
Acefylline, sodium salt	HMDB
Acephylline	HMDB
2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetate	HMDB
Acefylline	MeSH

Chemical Formula

C₉H₁₀N₄O₄

Average Molecular Weight

238.203

Monoisotopic Molecular Weight

238.070204818

IUPAC Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid

Traditional Name

acefylline

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

InChI Key

HCYFGRCYSCXKNQ-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
Alpha-amino acid or derivatives
Purinone
Alkaloid or derivatives
Pyrimidone
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Vinylogous amide
Lactam
Urea
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen 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)

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	-0.8	ALOGPS
logP	-1.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.92 m³·mol⁻¹	ChemAxon
Polarizability	21.81 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]+	152.616	30932474
DeepCCS	[M-H]-	150.221	30932474
DeepCCS	[M-2H]-	183.496	30932474
DeepCCS	[M+Na]+	158.563	30932474
AllCCS	[M+H]+	150.3	32859911
AllCCS	[M+H-H2O]+	146.6	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	151.7	32859911
AllCCS	[M+HCOO]-	151.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acefylline	CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O	2792.9	Standard polar	33892256
Acefylline	CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O	920.3	Standard non polar	33892256
Acefylline	CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O	2212.4	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 - Acefylline GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-2930000000-f5c4b0f952828a5f25b2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acefylline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acefylline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acefylline GC-MS (TBDMS_1_1) - 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 - Acefylline 10V, Positive-QTOF	splash10-000i-0090000000-df7f6bfb21f59b9ad595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 20V, Positive-QTOF	splash10-0019-0690000000-0a19fafbbccfceb355a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 40V, Positive-QTOF	splash10-0ac0-4900000000-8ab8fd0feac7432b5724	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 10V, Negative-QTOF	splash10-000i-0390000000-a439a3e7a9115fe0d5fa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 20V, Negative-QTOF	splash10-000l-0970000000-844dfcf11f50117f5dfe	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 40V, Negative-QTOF	splash10-053r-6910000000-5371b9dc1fa713fa146a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 10V, Positive-QTOF	splash10-000i-0090000000-9dd736025047f56fed7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 20V, Positive-QTOF	splash10-000i-0590000000-adf426bd05d40fcd66a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 40V, Positive-QTOF	splash10-0k96-5900000000-846115912e78492d2d16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 10V, Negative-QTOF	splash10-000i-0190000000-923a83bc1ae4f08c7aa0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 20V, Negative-QTOF	splash10-0006-0900000000-e8709e50e1b0e23e3328	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acefylline 40V, Negative-QTOF	splash10-0a70-2900000000-930ce3e1947f0d5a7923	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	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	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	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	¹³C NMR Spectrum (1D, 700 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	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

DB13573

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acefylline

METLIN ID

Not Available

PubChem Compound

69550

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 Acefylline (HMDB0247895)

MOL for HMDB0247895 (Acefylline)

3D MOL for HMDB0247895 (Acefylline)

3D SDF for HMDB0247895 (Acefylline)

3D-SDF for HMDB0247895 (Acefylline)

PDB for HMDB0247895 (Acefylline)

3D PDB for HMDB0247895 (Acefylline)

SMILES for HMDB0247895 (Acefylline)

INCHI for HMDB0247895 (Acefylline)

Structure for HMDB0247895 (Acefylline)

3D Structure for HMDB0247895 (Acefylline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra