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Showing metabocard for Herniarin (HMDB0029758)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:26 UTC
Update Date2023-02-21 17:19:14 UTC
HMDB IDHMDB0029758
Secondary Accession Numbers
  • HMDB29758
Metabolite Identification
Common NameHerniarin
DescriptionHerniarin, also known as 7-methoxycoumarin or ayapanin, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Herniarin is a sweet, balsamic, and tonka tasting compound. Herniarin has been detected, but not quantified, in several different foods, such as barley, tarragons, roman camomiles, fruits, and wild celeries. This could make herniarin a potential biomarker for the consumption of these foods.
Structure
Data?1676999954
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029758 (Herniarin)

Herniarin
  Mrv1652303202019002D          

 13 14  0  0  0  0            999 V2000
    0.0000   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029758 (Herniarin)

HMDB0029758
     RDKit          3D
Herniarin
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.5864    0.2124   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.1272    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    0.0557    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -0.0299    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -0.1011    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -0.0900    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.1616    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -0.1450   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -0.0581   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -0.0442   -2.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.0080   -1.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -0.0041   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.0672   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    0.4548   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -0.7900   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    1.0000   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -0.0397    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.1686    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -0.2289    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -0.1985   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    0.1344   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0029758 (Herniarin)

Herniarin
  Mrv1652303202019002D          

 13 14  0  0  0  0            999 V2000
    0.0000   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029758

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3

> <INCHI_KEY>
LIIALPBMIOVAHH-UHFFFAOYSA-N

> <FORMULA>
C10H8O3

> <MOLECULAR_WEIGHT>
176.171

> <EXACT_MASS>
176.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.425221380753513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.6256883496666668

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830651313921493

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
48.01180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylumbelliferone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029758 (Herniarin)

HMDB0029758
     RDKit          3D
Herniarin
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.5864    0.2124   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.1272    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    0.0557    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -0.0299    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -0.1011    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -0.0900    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.1616    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -0.1450   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -0.0581   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -0.0442   -2.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.0080   -1.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -0.0041   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.0672   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    0.4548   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -0.7900   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    1.0000   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -0.0397    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.1686    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -0.2289    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -0.1985   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    0.1344   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0029758 (Herniarin)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Herniarin                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.000  -0.775   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.335   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.669  -0.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.669  -2.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.004  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.329  -2.315   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.664  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.998  -2.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.998  -0.775   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.333   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.664   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.329  -0.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.004   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13    3   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0029758 (Herniarin)

COMPND    HMDB0029758
HETATM    1  C1  UNL     1       3.586   0.212  -0.742  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.974   0.127   0.508  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.578   0.056   0.560  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.923  -0.030   1.770  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.457  -0.101   1.836  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.241  -0.090   0.700  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.623  -0.162   0.769  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.337  -0.145  -0.411  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.630  -0.058  -1.592  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.295  -0.044  -2.659  1.00  0.00           O  
HETATM   11  O3  UNL     1      -1.309   0.008  -1.606  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.583  -0.004  -0.514  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.800   0.067  -0.577  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.669   0.455  -0.653  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.471  -0.790  -1.237  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.156   1.000  -1.402  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.524  -0.040   2.672  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.973  -0.169   2.789  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.134  -0.229   1.725  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.407  -0.199  -0.400  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.306   0.134  -1.536  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   12
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   13
CONECT   13   21
END
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SMILES for HMDB0029758 (Herniarin)

COC1=CC2=C(C=CC(=O)O2)C=C1
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INCHI for HMDB0029758 (Herniarin)

InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Methoxy-2H-1-benzopyran-2-oneChEBI
7-MethoxycoumarinChEBI
AyapaninChEBI
HerniarineChEBI
MethylumbelliferoneChEBI
7-(Methyloxy)-2H-chromen-2-oneHMDB
7-Methoxy-2H-1-benzopyran-2-one, 9ciHMDB
7-Methoxy-2H-chromen-2-oneHMDB
7-Methoxy-coumarinHMDB
7-METHOXYCOURMARINHMDB
7-Methyl ether derivative OF umbelliferoneHMDB
Coumarin, 7-methoxy- (8ci)HMDB
Herniarin (6ci)HMDB
Methyl umbelliferyl etherHMDB
Umbelliferone methyl etherHMDB
Chemical FormulaC10H8O3
Average Molecular Weight176.171
Monoisotopic Molecular Weight176.047344118
IUPAC Name7-methoxy-2H-chromen-2-one
Traditional Namemethylumbelliferone
CAS Registry Number531-59-9
SMILES
COC1=CC2=C(C=CC(=O)O2)C=C1
InChI Identifier
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
InChI KeyLIIALPBMIOVAHH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point117 - 118 °CNot Available
Boiling Point334.00 to 335.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.13 mg/mLNot Available
LogP1.821 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.5 g/LALOGPS
logP1.88ALOGPS
logP1.63ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.01 m³·mol⁻¹ChemAxon
Polarizability17.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.7931661259
DarkChem[M-H]-137.81931661259
DeepCCS[M+H]+137.60630932474
DeepCCS[M-H]-135.21130932474
DeepCCS[M-2H]-170.33130932474
DeepCCS[M+Na]+145.17630932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-135.932859911
AllCCS[M+HCOO]-136.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.5.08 minutes32390414
Predicted by Siyang on May 30, 202212.9638 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.0 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1623.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid469.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid171.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid273.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid127.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid467.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid495.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)126.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1026.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid375.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1204.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid331.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid346.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate487.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA402.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water58.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HerniarinCOC1=CC2=C(C=CC(=O)O2)C=C12777.0Standard polar33892256
HerniarinCOC1=CC2=C(C=CC(=O)O2)C=C11671.1Standard non polar33892256
HerniarinCOC1=CC2=C(C=CC(=O)O2)C=C11733.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Herniarin EI-B (Non-derivatized)splash10-005a-5900000000-a51cb4413d70fe3ecdcc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Herniarin EI-B (Non-derivatized)splash10-004i-2900000000-5b9073b915d7242687022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Herniarin EI-B (Non-derivatized)splash10-005a-5900000000-a51cb4413d70fe3ecdcc2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Herniarin EI-B (Non-derivatized)splash10-004i-2900000000-5b9073b915d7242687022018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Herniarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-0900000000-213046cadb13b24377802017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Herniarin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004j-3900000000-17e44e05c8fe2491778a2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin DI-ESI-qTof , Positive-QTOFsplash10-00e9-0900000000-4a3dcfd5346e0e2a65ca2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin LC-ESI-qTof , Positive-QTOFsplash10-00e9-0900000000-e8134a5ce939ed3891102017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin , positive-QTOFsplash10-00e9-0900000000-e8134a5ce939ed3891102017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin , positive-QTOFsplash10-00b9-2900000000-8975e7f06b2c1779fc872017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin ESI-QFT 12V, negative-QTOFsplash10-03dl-5900000000-d235a93122ae0924491c2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin ESI-QFT 15V, negative-QTOFsplash10-03ec-7900000000-a0be9b4582f5680772392020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin ESI-QFT 22V, negative-QTOFsplash10-03ec-9800000000-fb88eaf46b524a0103672020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin LC-ESI-QTOF 10V, negative-QTOFsplash10-001i-4900000000-79f400e005b4b0abd2202020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin LC-ESI-QTOF 20V, negative-QTOFsplash10-000l-9800000000-defb1852c01d2e5c38732020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin LC-ESI-QTOF 40V, negative-QTOFsplash10-0006-9600000000-0b4321e67197e681a6c62020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin 40V, Negative-QTOFsplash10-0006-9600000000-8662befff7041bc3c0192021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin 20V, Negative-QTOFsplash10-000i-9600000000-c8338c49921cebe4c8082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin 10V, Negative-QTOFsplash10-001i-5900000000-7d4b5b1155355c18e6802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin 40V, Positive-QTOFsplash10-004i-9100000000-a780bc6bc930a176af922021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin 10V, Positive-QTOFsplash10-004i-0900000000-2a59cdf525e794c8bdd72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Herniarin 20V, Positive-QTOFsplash10-00di-1900000000-6233a6992d4f3e8c7c6a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Herniarin 10V, Positive-QTOFsplash10-004i-0900000000-0b88e2f92a1ca7f4b51c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Herniarin 20V, Positive-QTOFsplash10-004i-0900000000-9886d3e9db07e94c90082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Herniarin 40V, Positive-QTOFsplash10-0fis-3900000000-e49193208460a6f4cf592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Herniarin 10V, Negative-QTOFsplash10-004i-0900000000-b25d33bd5abcda83159d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Herniarin 20V, Negative-QTOFsplash10-004i-0900000000-bc4c58f50f3e417616c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Herniarin 40V, Negative-QTOFsplash10-0zgi-2900000000-6b0a0a442b520d5079b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Herniarin 10V, Positive-QTOFsplash10-004i-0900000000-00ffe2c25b8beb0eeaa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Herniarin 20V, Positive-QTOFsplash10-004i-0900000000-3ab745d21b37980c43612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Herniarin 40V, Positive-QTOFsplash10-0059-7900000000-5a569237127af07c25c12021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000963
KNApSAcK IDC00002476
Chemspider ID10295
KEGG Compound IDC09268
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHerniarin
METLIN IDNot Available
PubChem Compound10748
PDB IDNot Available
ChEBI ID5679
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1031831
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .