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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:20:11 UTC

Update Date

2021-09-26 23:06:53 UTC

HMDB ID

HMDB0253583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iriflophenone

Description

2-(4-hydroxybenzoyl)benzene-1,3,5-triol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2-(4-hydroxybenzoyl)benzene-1,3,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iriflophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iriflophenone 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


  Mrv1533004201500502D          

 18 19  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253583

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H

> <INCHI_KEY>
AOJWDTJDEGSHOA-UHFFFAOYSA-N

> <FORMULA>
C13H10O5

> <MOLECULAR_WEIGHT>
246.218

> <EXACT_MASS>
246.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.615839736520456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxybenzoyl)benzene-1,3,5-triol

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
3.5183375666666663

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.736088681065837

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.90738249995495

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3307677401925835

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
64.5571

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxybenzoyl)benzene-1,3,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0253583
HETATM    1  O1  UNL     1      -0.125  -0.744   2.270  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.107  -0.368   1.019  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.393  -0.284   0.349  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.375  -1.211   0.677  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.657  -1.175   0.161  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.012  -0.183  -0.727  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.269  -0.068  -1.294  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.048   0.744  -1.062  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.773   0.695  -0.538  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.201  -0.088   0.502  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.196   0.274   1.433  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.874   0.374   2.776  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.495   0.537   1.059  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.866   0.453  -0.252  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.188   0.730  -0.577  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.950   0.108  -1.185  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.624  -0.162  -0.800  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.810  -0.515  -1.836  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.097  -2.006   1.385  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.419  -1.903   0.421  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.020   0.470  -0.871  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.325   1.538  -1.768  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.018   1.431  -0.809  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.578   0.632   3.449  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.226   0.812   1.823  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.468   0.670  -1.548  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.257   0.045  -2.221  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.095  -0.804  -1.837  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    9
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7    8
CONECT    7   21
CONECT    8    9    9   22
CONECT    9   23
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   24
CONECT   13   14   14   25
CONECT   14   15   16
CONECT   15   26
CONECT   16   17   17   27
CONECT   17   18
CONECT   18   28
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₀O₅

Average Molecular Weight

246.218

Monoisotopic Molecular Weight

246.052823422

IUPAC Name

2-(4-hydroxybenzoyl)benzene-1,3,5-triol

Traditional Name

2-(4-hydroxybenzoyl)benzene-1,3,5-triol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O

InChI Identifier

InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H

InChI Key

AOJWDTJDEGSHOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Benzenetriol
Phloroglucinol derivative
Aryl ketone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	2.11	ALOGPS
logP	3.52	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.91	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.56 m³·mol⁻¹	ChemAxon
Polarizability	23.62 Å³	ChemAxon
Number of Rings	2	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]+	155.284	30932474
DeepCCS	[M-H]-	152.926	30932474
DeepCCS	[M-2H]-	185.972	30932474
DeepCCS	[M+Na]+	161.378	30932474
AllCCS	[M+H]+	156.4	32859911
AllCCS	[M+H-H2O]+	152.8	32859911
AllCCS	[M+NH4]+	159.7	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	154.2	32859911
AllCCS	[M+Na-2H]-	153.9	32859911
AllCCS	[M+HCOO]-	153.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iriflophenone	OC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O	4108.1	Standard polar	33892256
Iriflophenone	OC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O	2538.1	Standard non polar	33892256
Iriflophenone	OC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O	2677.1	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 - Iriflophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umj-4890000000-aa69f071123691406038	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iriflophenone GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-04	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 - Iriflophenone 10V, Positive-QTOF	splash10-00di-1930000000-e192bfa824e15215ded8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iriflophenone 20V, Positive-QTOF	splash10-0fk9-3900000000-f0e4f25db4902a52d20d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iriflophenone 40V, Positive-QTOF	splash10-0gb9-9200000000-79f9c7382540e245707a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iriflophenone 10V, Negative-QTOF	splash10-0002-0090000000-f541a876b9ec3249e209	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iriflophenone 20V, Negative-QTOF	splash10-0002-1290000000-dc9172fba77322b6966a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iriflophenone 40V, Negative-QTOF	splash10-0006-9510000000-64093ed0d27b72012c29	2021-10-12	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

C00042626

Chemspider ID

9486126

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 Iriflophenone (HMDB0253583)

MOL for HMDB0253583 (Iriflophenone)

3D MOL for HMDB0253583 (Iriflophenone)

3D SDF for HMDB0253583 (Iriflophenone)

3D-SDF for HMDB0253583 (Iriflophenone)

PDB for HMDB0253583 (Iriflophenone)

3D PDB for HMDB0253583 (Iriflophenone)

SMILES for HMDB0253583 (Iriflophenone)

INCHI for HMDB0253583 (Iriflophenone)

Structure for HMDB0253583 (Iriflophenone)

3D Structure for HMDB0253583 (Iriflophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra