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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:40:14 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041748

Secondary Accession Numbers

HMDB41748

Metabolite Identification

Common Name

Isoferulic acid 3-sulfate

Description

Isoferulic acid 3-sulfate, also known as isoferulate 3-sulphate, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on Isoferulic acid 3-sulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309191715222D          

 20 20  0  0  1  0            999 V2000
    2.2863    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    3.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    0.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    4.2075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    5.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 14 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041748

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+

> <INCHI_KEY>
DCMKMHVTKFJMAU-HWKANZROSA-N

> <FORMULA>
C10H10O7S

> <MOLECULAR_WEIGHT>
274.247

> <EXACT_MASS>
274.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.312511405802084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
1.1995363263333336

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.227544073182881

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1997883905872806

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9161453869401335

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
61.49580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-17         0                                  
HETATM    1  C   UNK     0       4.268   8.624   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.268   4.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.934   1.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.268   5.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.268   0.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.600   4.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.934   3.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.934   6.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.600   5.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.268  -0.616   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.601  -1.386   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.934  -1.386   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.934   7.854   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.267   6.314   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       1.600   0.924   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       5.601   1.694   0.000  0.00  0.00           H+0
HETATM   17  S   UNK     0       0.267   7.854   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -1.273   7.854   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.807   7.854   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.267   9.394   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7   15                                                  
CONECT    4    2    8                                                       
CONECT    5    3   10   16                                                  
CONECT    6    7    9                                                       
CONECT    7    2    3    6                                                  
CONECT    8    4    9   13                                                  
CONECT    9    6    8   14                                                  
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1    8                                                       
CONECT   14    9   17                                                       
CONECT   15    3                                                            
CONECT   16    5                                                            
CONECT   17   14   19   18   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0041748
HETATM    1  C1  UNL     1      -3.058  -2.214   0.971  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.766  -1.077   0.215  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.455  -0.702   0.000  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.455  -1.473   0.546  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.863  -1.078   0.318  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.187   0.031  -0.418  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.534   0.478  -0.680  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.626  -0.118  -0.249  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.956   0.378  -0.545  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.139   1.404  -1.229  1.00  0.00           O  
HETATM   11  O3  UNL     1       6.049  -0.301  -0.058  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.134   0.766  -0.941  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.185   0.428  -0.752  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.264   1.132  -1.255  1.00  0.00           O  
HETATM   15  S1  UNL     1      -2.928   2.378  -0.304  1.00  0.00           S  
HETATM   16  O5  UNL     1      -2.517   3.731  -0.834  1.00  0.00           O  
HETATM   17  O6  UNL     1      -2.442   2.308   1.121  1.00  0.00           O  
HETATM   18  O7  UNL     1      -4.606   2.203  -0.357  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.151  -2.192   1.242  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.521  -2.204   1.942  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.857  -3.171   0.421  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.654  -2.354   1.133  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.647  -1.684   0.747  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.722   1.380  -1.281  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.498  -1.012   0.348  1.00  0.00           H  
HETATM   26  H8  UNL     1       6.068  -0.497   0.935  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.313   1.665  -1.540  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.875   1.794   0.502  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   12
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   11
CONECT   11   26
CONECT   12   13   13   27
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isoferulate 3-sulfate	Generator
Isoferulate 3-sulphate	Generator
Isoferulic acid 3-sulfuric acid	Generator
Isoferulic acid 3-sulphuric acid	Generator
(2E)-3-[4-Methoxy-3-(sulfooxy)phenyl]prop-2-enoate	HMDB
(2E)-3-[4-Methoxy-3-(sulphooxy)phenyl]prop-2-enoate	HMDB
(2E)-3-[4-Methoxy-3-(sulphooxy)phenyl]prop-2-enoic acid	HMDB

Chemical Formula

C₁₀H₁₀O₇S

Average Molecular Weight

274.247

Monoisotopic Molecular Weight

274.014723364

IUPAC Name

(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

Traditional Name

(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+

InChI Key

DCMKMHVTKFJMAU-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid
Coumaric acid or derivatives
Phenylsulfate
Arylsulfate
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
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: 19460943)

Excreta

Biofluid or Excreta

Urine (PMID: 19460943)

Cellular substructure

Extracellular (HMDB: HMDB0041748)
Cytoplasm (HMDB: HMDB0041748)

Source

Endogenous

Endogenous (HMDB: HMDB0041748)

Plant

Plant (HMDB: HMDB0041748)

Exogenous

Food

Food (HMDB: HMDB0041748)
Legumes (HMDB: HMDB0041748)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041748)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0041748)

Tea

Tea products (HMDB: HMDB0041748)

Fat and oil

Olive oil (HMDB: HMDB0041748)

Fruit

Fruits (HMDB: HMDB0041748)

Vegetable

Vegetables (HMDB: HMDB0041748)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0041748)

Nut

Nuts (HMDB: HMDB0041748)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041748)

Exogenous (HMDB: HMDB0041748)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041748)

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
Water Solubility	0.42 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.5 m³·mol⁻¹	ChemAxon
Polarizability	24.31 Å³	ChemAxon
Number of Rings	1	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]+	163.254	30932474
DeepCCS	[M-H]-	160.882	30932474
DeepCCS	[M-2H]-	194.318	30932474
DeepCCS	[M+Na]+	169.546	30932474
AllCCS	[M+H]+	159.2	32859911
AllCCS	[M+H-H2O]+	155.7	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.5	32859911
AllCCS	[M-H]-	153.3	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	153.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.9 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4695 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1490.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	307.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.4 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	409.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	144.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	924.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	351.2 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	1207.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	453.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	238.1 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	99.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoferulic acid 3-sulfate	[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1)C(O)=O	4199.6	Standard polar	33892256
Isoferulic acid 3-sulfate	[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1)C(O)=O	1960.3	Standard non polar	33892256
Isoferulic acid 3-sulfate	[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1)C(O)=O	2297.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoferulic acid 3-sulfate,1TMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O	2469.4	Semi standard non polar	33892256
Isoferulic acid 3-sulfate,1TMS,isomer #2	COC1=CC=C(/C=C/C(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C	2497.4	Semi standard non polar	33892256
Isoferulic acid 3-sulfate,2TMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C	2453.0	Semi standard non polar	33892256
Isoferulic acid 3-sulfate,2TMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C	2483.0	Standard non polar	33892256
Isoferulic acid 3-sulfate,1TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O	2744.0	Semi standard non polar	33892256
Isoferulic acid 3-sulfate,1TBDMS,isomer #2	COC1=CC=C(/C=C/C(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2743.9	Semi standard non polar	33892256
Isoferulic acid 3-sulfate,2TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2983.5	Semi standard non polar	33892256
Isoferulic acid 3-sulfate,2TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3023.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoferulic acid 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-1890000000-c48e01dffb041302e904	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoferulic acid 3-sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-00gi-6194000000-ff48317daa64aa6eb3c8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoferulic acid 3-sulfate 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 - Isoferulic acid 3-sulfate 10V, Positive-QTOF	splash10-0a4i-0090000000-cbbeeecc312476cf7b4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 20V, Positive-QTOF	splash10-056s-1790000000-37e98dea95704cf56791	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 40V, Positive-QTOF	splash10-003s-8920000000-71fc0312e7f46526e17e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 10V, Negative-QTOF	splash10-00di-0090000000-4c23032bf8411c69ae2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 20V, Negative-QTOF	splash10-00bc-0950000000-3a48f734a2bc1f8d5e1b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 40V, Negative-QTOF	splash10-005a-4910000000-409f2f90875227c4ca63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 10V, Positive-QTOF	splash10-004i-0980000000-bdd1dffd597cb4612282	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 20V, Positive-QTOF	splash10-004i-0900000000-7bd5892160dbb74e1b58	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 40V, Positive-QTOF	splash10-003r-2900000000-a20cb49f1b367673a66d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 10V, Negative-QTOF	splash10-00fr-0190000000-9028015a6a17b995d108	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 20V, Negative-QTOF	splash10-0002-2940000000-968be43e40b2ac0d7b86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-sulfate 40V, Negative-QTOF	splash10-00r2-5910000000-9d6197d9db55255536fe	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 937	19460943	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 937	19460943	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB029918

KNApSAcK ID

Not Available

Chemspider ID

30777634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71749556

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Isoferulic acid 3-sulfate (HMDB0041748)

MOL for HMDB0041748 (Isoferulic acid 3-sulfate)

3D MOL for HMDB0041748 (Isoferulic acid 3-sulfate)

3D SDF for HMDB0041748 (Isoferulic acid 3-sulfate)

3D-SDF for HMDB0041748 (Isoferulic acid 3-sulfate)

PDB for HMDB0041748 (Isoferulic acid 3-sulfate)

3D PDB for HMDB0041748 (Isoferulic acid 3-sulfate)

SMILES for HMDB0041748 (Isoferulic acid 3-sulfate)

INCHI for HMDB0041748 (Isoferulic acid 3-sulfate)

Structure for HMDB0041748 (Isoferulic acid 3-sulfate)

3D Structure for HMDB0041748 (Isoferulic acid 3-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra