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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:57:19 UTC

Update Date

2021-09-26 22:58:52 UTC

HMDB ID

HMDB0248536

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apronal

Description

Apronal, also known as apronalide or sedormid, belongs to the class of organic compounds known as n-acyl ureas. N-acyl ureas are compounds containing an urea bearing a N-acyl group. Based on a literature review very few articles have been published on Apronal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apronal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apronal 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

HMDB0248536
     RDKit          3D
Apronal
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.3527    3.5703    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    2.5595    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    1.2082    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    0.2137   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.0273   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.1518   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.2971    0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.4750    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.3461   -0.5759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.7571    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -1.0825   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -2.0805   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.6558    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    3.4557    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    4.5602   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    2.7456    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.2888    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.8552    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    0.6080   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.4098    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -1.1109   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.4828   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -0.9284   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.9461   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.4031   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.6227   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.5050    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.9297    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.1770    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0248536
     RDKit          3D
Apronal
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.3527    3.5703    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    2.5595    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    1.2082    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    0.2137   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.0273   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.1518   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.2971    0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.4750    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.3461   -0.5759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.7571    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -1.0825   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -2.0805   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.6558    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    3.4557    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    4.5602   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    2.7456    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.2888    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.8552    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    0.6080   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.4098    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -1.1109   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.4828   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -0.9284   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.9461   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.4031   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.6227   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.5050    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.9297    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.1770    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       7.287   5.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0248536
HETATM    1  C1  UNL     1      -1.353   3.570   0.122  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.535   2.560   0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.114   1.208   0.569  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.636   0.214  -0.458  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.809   0.027  -0.462  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.439   0.152  -1.541  1.00  0.00           O  
HETATM    7  N1  UNL     1       1.590  -0.297   0.702  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.993  -0.475   0.635  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.719  -0.346  -0.576  1.00  0.00           N  
HETATM   10  O2  UNL     1       3.635  -0.757   1.674  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.357  -1.083  -0.297  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.874  -2.080  -1.333  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.369  -1.656   1.086  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.427   3.456   0.095  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.958   4.560  -0.043  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.541   2.746   0.360  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.209   1.289   0.480  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.880   0.855   1.598  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.924   0.608  -1.469  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.135  -0.410   1.631  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.673  -1.111  -1.276  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.299   0.483  -0.798  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.450  -0.928  -0.559  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.596  -2.946  -1.285  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.159  -2.403  -1.179  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.044  -1.623  -2.326  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.122  -2.505   1.131  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.730  -0.930   1.807  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.417  -2.177   1.368  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5   11   19
CONECT    5    6    6    7
CONECT    7    8   20
CONECT    8    9   10   10
CONECT    9   21   22
CONECT   11   12   13   23
CONECT   12   24   25   26
CONECT   13   27   28   29
END

HMDB0248536
     RDKit          3D
Apronal
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.3527    3.5703    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    2.5595    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    1.2082    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    0.2137   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.0273   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.1518   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.2971    0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.4750    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.3461   -0.5759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.7571    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -1.0825   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -2.0805   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.6558    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    3.4557    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    4.5602   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    2.7456    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.2888    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.8552    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    0.6080   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.4098    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -1.1109   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.4828   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -0.9284   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.9461   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.4031   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.6227   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.5050    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.9297    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.1770    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Apronalide	Kegg
Sedormid	HMDB
Allylisopropylacetylurea	HMDB
Allylisopropylacetylcarbamide	HMDB
Apronal	KEGG

Chemical Formula

C₉H₁₆N₂O₂

Average Molecular Weight

184.239

Monoisotopic Molecular Weight

184.121177763

IUPAC Name

[2-(propan-2-yl)pent-4-enoyl]urea

Traditional Name

(2-isopropylpent-4-enoyl)urea

CAS Registry Number

Not Available

SMILES

CC(C)C(CC=C)C(=O)NC(N)=O

InChI Identifier

InChI=1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)

InChI Key

KSUUMAWCGDNLFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl ureas. N-acyl ureas are compounds containing an urea bearing a N-acyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

N-acyl ureas

Alternative Parents

Substituents

N-acyl urea
N-acyl-amine
Dicarboximide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.83	ALOGPS
logP	1.19	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.31 m³·mol⁻¹	ChemAxon
Polarizability	19.82 Å³	ChemAxon
Number of Rings	0	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]+	143.391	30932474
DeepCCS	[M-H]-	141.023	30932474
DeepCCS	[M-2H]-	176.945	30932474
DeepCCS	[M+Na]+	152.156	30932474
AllCCS	[M+H]+	143.7	32859911
AllCCS	[M+H-H2O]+	139.9	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	142.2	32859911
AllCCS	[M+Na-2H]-	143.7	32859911
AllCCS	[M+HCOO]-	145.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apronal	CC(C)C(CC=C)C(=O)NC(N)=O	2280.2	Standard polar	33892256
Apronal	CC(C)C(CC=C)C(=O)NC(N)=O	1343.4	Standard non polar	33892256
Apronal	CC(C)C(CC=C)C(=O)NC(N)=O	1510.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apronal,1TMS,isomer #1	C=CCC(C(=O)NC(=O)N[Si](C)(C)C)C(C)C	1629.7	Semi standard non polar	33892256
Apronal,1TMS,isomer #1	C=CCC(C(=O)NC(=O)N[Si](C)(C)C)C(C)C	1546.6	Standard non polar	33892256
Apronal,1TMS,isomer #1	C=CCC(C(=O)NC(=O)N[Si](C)(C)C)C(C)C	2302.4	Standard polar	33892256
Apronal,1TMS,isomer #2	C=CCC(C(=O)N(C(N)=O)[Si](C)(C)C)C(C)C	1532.0	Semi standard non polar	33892256
Apronal,1TMS,isomer #2	C=CCC(C(=O)N(C(N)=O)[Si](C)(C)C)C(C)C	1511.7	Standard non polar	33892256
Apronal,1TMS,isomer #2	C=CCC(C(=O)N(C(N)=O)[Si](C)(C)C)C(C)C	2290.4	Standard polar	33892256
Apronal,2TMS,isomer #1	C=CCC(C(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C	1612.2	Semi standard non polar	33892256
Apronal,2TMS,isomer #1	C=CCC(C(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C	1628.6	Standard non polar	33892256
Apronal,2TMS,isomer #1	C=CCC(C(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C	1934.5	Standard polar	33892256
Apronal,2TMS,isomer #2	C=CCC(C(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C	1657.8	Semi standard non polar	33892256
Apronal,2TMS,isomer #2	C=CCC(C(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C	1688.0	Standard non polar	33892256
Apronal,2TMS,isomer #2	C=CCC(C(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C	2124.2	Standard polar	33892256
Apronal,3TMS,isomer #1	C=CCC(C(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C	1693.7	Semi standard non polar	33892256
Apronal,3TMS,isomer #1	C=CCC(C(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C	1776.1	Standard non polar	33892256
Apronal,3TMS,isomer #1	C=CCC(C(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C	1776.2	Standard polar	33892256
Apronal,1TBDMS,isomer #1	C=CCC(C(=O)NC(=O)N[Si](C)(C)C(C)(C)C)C(C)C	1843.4	Semi standard non polar	33892256
Apronal,1TBDMS,isomer #1	C=CCC(C(=O)NC(=O)N[Si](C)(C)C(C)(C)C)C(C)C	1763.3	Standard non polar	33892256
Apronal,1TBDMS,isomer #1	C=CCC(C(=O)NC(=O)N[Si](C)(C)C(C)(C)C)C(C)C	2307.3	Standard polar	33892256
Apronal,1TBDMS,isomer #2	C=CCC(C(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C	1752.3	Semi standard non polar	33892256
Apronal,1TBDMS,isomer #2	C=CCC(C(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C	1735.1	Standard non polar	33892256
Apronal,1TBDMS,isomer #2	C=CCC(C(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C	2355.8	Standard polar	33892256
Apronal,2TBDMS,isomer #1	C=CCC(C(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2009.2	Semi standard non polar	33892256
Apronal,2TBDMS,isomer #1	C=CCC(C(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2023.5	Standard non polar	33892256
Apronal,2TBDMS,isomer #1	C=CCC(C(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2159.5	Standard polar	33892256
Apronal,2TBDMS,isomer #2	C=CCC(C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2091.1	Semi standard non polar	33892256
Apronal,2TBDMS,isomer #2	C=CCC(C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2077.6	Standard non polar	33892256
Apronal,2TBDMS,isomer #2	C=CCC(C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2242.2	Standard polar	33892256
Apronal,3TBDMS,isomer #1	C=CCC(C(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2289.6	Semi standard non polar	33892256
Apronal,3TBDMS,isomer #1	C=CCC(C(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2335.3	Standard non polar	33892256
Apronal,3TBDMS,isomer #1	C=CCC(C(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2142.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apronal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-829980720b1cc9920b64	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apronal 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 - Apronal 10V, Positive-QTOF	splash10-000i-1900000000-7c4e01ec0d4cb9557661	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 20V, Positive-QTOF	splash10-002g-3900000000-1185912244e27357e455	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 40V, Positive-QTOF	splash10-052f-9000000000-b0332895aa461a920c15	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 10V, Negative-QTOF	splash10-0006-7900000000-3fe183eb3e34479b8f4b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 20V, Negative-QTOF	splash10-0006-6900000000-a2b0207e557ae2dea386	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 40V, Negative-QTOF	splash10-0006-9000000000-03d97511ce6fdbd7618b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 10V, Positive-QTOF	splash10-0002-9600000000-8508b20bb3b019297976	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 20V, Positive-QTOF	splash10-0a4j-9000000000-91e979745bd924c57d92	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 40V, Positive-QTOF	splash10-0a59-9000000000-4af656e9155e95b57c13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 10V, Negative-QTOF	splash10-000x-5900000000-f7dcc194b5299b65ac43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 20V, Negative-QTOF	splash10-0006-9000000000-f51361daea05c59270fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apronal 40V, Negative-QTOF	splash10-0006-9000000000-1ad8e183dcdf30f2e9dc	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	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	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	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

DB13221

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Apronal

METLIN ID

Not Available

PubChem Compound

10715

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 Apronal (HMDB0248536)

MOL for HMDB0248536 (Apronal)

3D MOL for HMDB0248536 (Apronal)

3D SDF for HMDB0248536 (Apronal)

3D-SDF for HMDB0248536 (Apronal)

PDB for HMDB0248536 (Apronal)

3D PDB for HMDB0248536 (Apronal)

SMILES for HMDB0248536 (Apronal)

INCHI for HMDB0248536 (Apronal)

Structure for HMDB0248536 (Apronal)

3D Structure for HMDB0248536 (Apronal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra