Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:26:35 UTC

Update Date

2021-09-26 23:07:00 UTC

HMDB ID

HMDB0253642

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isofraxidin

Description

Isofraxidin belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Isofraxidin has been detected, but not quantified in, a few different foods, such as muskmelons (Cucumis melo), tarragons (Artemisia dracunculus), and watermelons (Citrullus lanatus). This could make isofraxidin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isofraxidin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isofraxidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isofraxidin 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


  Mrv0541 02241217482D          

 16 17  0  0  0  0            999 V2000
    0.7144   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253642

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3

> <INCHI_KEY>
HOEVRHHMDJKUMZ-UHFFFAOYSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.1941

> <EXACT_MASS>
222.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.226827728961823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-6,8-dimethoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.1644517623333335

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.768564813763687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.635202284239438

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
56.45590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6,8-dimethoxychromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.334  -1.156   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.001  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -1.156   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -2.694   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.668  -3.467   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.000  -1.156   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.668  -0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.668   1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.001   1.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.668   1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.668  -0.386   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.000  -1.154   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.000   3.467   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.000   1.927   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13    3   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0253642
HETATM    1  C1  UNL     1       3.589  -1.650  -0.377  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.963  -0.462  -0.007  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.611  -0.271   0.101  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.741  -1.313  -0.170  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.630  -1.121  -0.061  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.511  -2.142  -0.325  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.850  -1.875  -0.196  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.295  -0.633   0.183  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.521  -0.354   0.312  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.410   0.307   0.424  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.118   0.112   0.318  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.257   1.157   0.589  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.727   2.424   0.977  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.981   3.341  -0.074  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.101   0.954   0.478  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.006   1.969   0.739  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.523  -1.824  -1.469  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.657  -1.643  -0.111  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.102  -2.532   0.118  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.165  -2.268  -0.465  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.120  -3.104  -0.621  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.583  -2.645  -0.393  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.833   2.961  -0.677  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.035   3.397  -0.675  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.213   4.351   0.364  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.627   2.863   1.015  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   20
CONECT    5    6   11   11
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   23   24   25
CONECT   15   16
CONECT   16   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one	Kegg
6,8-Dimethoxy-7-hydroxycoumarin	MeSH
Iso-fraxidin	MeSH
6,8-Dimethoxy-7-hydroxy-coumarin	MeSH
7-Hydroxy-6,8-dimethoxycoumarin	MeSH

Chemical Formula

C₁₁H₁₀O₅

Average Molecular Weight

222.1941

Monoisotopic Molecular Weight

222.05282343

IUPAC Name

7-hydroxy-6,8-dimethoxy-2H-chromen-2-one

Traditional Name

7-hydroxy-6,8-dimethoxychromen-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O

InChI Identifier

InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3

InChI Key

HOEVRHHMDJKUMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxycoumarin (CHEBI:81121 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253642)

Food

Gourd

Muskmelon (FooDB: FOOD00064)
Watermelon (FooDB: FOOD00052)

Herb and spice

Herb

Tarragon (FooDB: FOOD00019)

Not Available

EC 1.1.1.21 (aldehyde reductase) inhibitor (HMDB: HMDB0253642)

Industrial application

Pharmaceutical industry

Antineoplastic agent

Cancer preventive (HMDB: HMDB0253642)

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	1.8	ALOGPS
logP	1.16	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.46 m³·mol⁻¹	ChemAxon
Polarizability	21.23 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]+	148.968	30932474
DeepCCS	[M-H]-	146.61	30932474
DeepCCS	[M-2H]-	180.113	30932474
DeepCCS	[M+Na]+	155.117	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.3	32859911
AllCCS	[M-H]-	148.1	32859911
AllCCS	[M+Na-2H]-	148.1	32859911
AllCCS	[M+HCOO]-	148.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8989 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1492.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	331.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	415.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	448.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	808.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	305.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1207.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	328.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	113.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isofraxidin	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O	3202.4	Standard polar	33892256
Isofraxidin	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O	2020.9	Standard non polar	33892256
Isofraxidin	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O	2085.5	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 - Isofraxidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0930000000-e502f8f83c7759190f00	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofraxidin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofraxidin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofraxidin 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 - Isofraxidin 6V, Positive-QTOF	splash10-0a4l-0690000000-e943de038d002660fa0f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 10V, Positive-QTOF	splash10-00di-0090000000-690afaa417170ba1dc1d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 10V, Positive-QTOF	splash10-00di-0390000000-212677f70322ad12af19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 6V, Positive-QTOF	splash10-06rl-0900000000-aa24d1c0fbf48a94421b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 30V, Positive-QTOF	splash10-08gi-0900000000-170edd53acb99b5615dc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 50V, Positive-QTOF	splash10-004i-8900000000-d1b48951862a3a54844f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 6V, Positive-QTOF	splash10-08gi-0900000000-7292a28cd5c0fa5899ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 10V, Positive-QTOF	splash10-00di-0190000000-3587832a7955c218aa27	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 6V, Positive-QTOF	splash10-00di-0390000000-2adfc1f5259aad53d77f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 10V, Negative-QTOF	splash10-0a4l-0790000000-71b59713796325f7b5aa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 10V, Negative-QTOF	splash10-0ab9-0090000000-b22ff997dcc6cc282143	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 40V, Positive-QTOF	splash10-0bu0-0900000000-e5fcbf0f6a41ce9238dd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 6V, Negative-QTOF	splash10-0a4l-0790000000-418faebb7b1e5c97783a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 20V, Positive-QTOF	splash10-0c03-0950000000-eb3e2d2d086710c39cea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 50V, Negative-QTOF	splash10-004i-9200000000-fd65ec48652f5c770ac6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 10V, Negative-QTOF	splash10-05fr-0090000000-22244300659ac6a1092a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 10V, Negative-QTOF	splash10-0a4l-0690000000-dc953ef59eb04b6e4d6f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 6V, Positive-QTOF	splash10-004i-9710000000-50d65186813e32730468	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isofraxidin 30V, Negative-QTOF	splash10-03du-0900000000-8d45cd1187b32be630bf	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofraxidin 10V, Positive-QTOF	splash10-00di-0090000000-66689c72c7e98330efff	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofraxidin 20V, Positive-QTOF	splash10-00di-0090000000-0406ea331c48a33ad2d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofraxidin 40V, Positive-QTOF	splash10-0a6r-0950000000-b9e71c15f1857b74f698	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofraxidin 10V, Negative-QTOF	splash10-00di-0290000000-0bbb60d8d4b11b95b03f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofraxidin 20V, Negative-QTOF	splash10-00di-0390000000-57a9014b08f2bf03ccbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofraxidin 40V, Negative-QTOF	splash10-0bvj-0910000000-0d7a54c1aec421e19611	2016-08-03	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isofraxidin

METLIN ID

Not Available

PubChem Compound

5318565

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1584301

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 Isofraxidin (HMDB0253642)

MOL for HMDB0253642 (Isofraxidin)

3D MOL for HMDB0253642 (Isofraxidin)

3D SDF for HMDB0253642 (Isofraxidin)

3D-SDF for HMDB0253642 (Isofraxidin)

PDB for HMDB0253642 (Isofraxidin)

3D PDB for HMDB0253642 (Isofraxidin)

SMILES for HMDB0253642 (Isofraxidin)

INCHI for HMDB0253642 (Isofraxidin)

Structure for HMDB0253642 (Isofraxidin)

3D Structure for HMDB0253642 (Isofraxidin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra