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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:27:46 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038181

Secondary Accession Numbers

HMDB38181

Metabolite Identification

Common Name

Peperinic acid

Description

Peperinic acid, also known as peperinate, belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Peperinic acid has been detected, but not quantified in, herbs and spices. This could make peperinic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Peperinic acid.

Structure

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


  Mrv0541 05061310162D          

 13 14  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038181

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2=C(C)C(=O)OC2(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3

> <INCHI_KEY>
LBNWZGLSMCTAQB-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.286295793373856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7a-hydroxy-3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.9641011203333327

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.26057604085037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.434424039732048

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.75440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.626  -1.532   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    6   10                                                       
CONECT    6    1    3    5                                                  
CONECT    7    2    8    9                                                  
CONECT    8    4    7   10                                                  
CONECT    9    7   11   13                                                  
CONECT   10    5    8   12   13                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0038181
HETATM    1  C1  UNL     1      -3.125  -0.322   1.336  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.092   0.376   0.487  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.956  -0.093   0.093  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.309  -1.416   0.334  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.189  -1.281   0.418  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.767  -0.269  -0.509  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.246  -0.208  -0.453  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.103   1.079  -0.189  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.298   0.941  -0.743  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.195   0.449  -2.069  1.00  0.00           O  
HETATM   11  O2  UNL     1      -1.104   2.040  -0.671  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.252   1.747   0.027  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.261   2.513   0.236  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.034  -0.559   0.744  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.466   0.339   2.164  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.724  -1.269   1.732  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.597  -2.068  -0.511  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.651  -1.910   1.261  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.638  -2.286   0.178  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.534  -1.036   1.445  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.475  -0.568  -1.552  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.566   0.801  -0.844  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.642  -0.233   0.599  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.727  -0.946  -1.095  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.025   1.154   0.913  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.688   1.868  -0.659  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.536   1.159  -2.673  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   12
CONECT    3    4    9
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    8   21
CONECT    7   22   23   24
CONECT    8    9   25   26
CONECT    9   10   11
CONECT   10   27
CONECT   11   12
CONECT   12   13   13
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Peperinate	Generator
(-)-Menthofuran oxide	HMDB
2,4,5,6,7,7a-hexahydro-7a-Hydroxy-3,6-dimethyl-2-benzofuranone	HMDB
3-Hydroxy-4(8)-ene-P-menthane-3(9)-lactone	HMDB
3-Hydroxy-P-menth-4(8)-en-9,3-olide	HMDB
D-Menthofuranoxide	HMDB

Chemical Formula

C₁₀H₁₄O₃

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

IUPAC Name

7a-hydroxy-3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

Traditional Name

7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

CAS Registry Number

514-93-2

SMILES

CC1CCC2=C(C)C(=O)OC2(O)C1

InChI Identifier

InChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3

InChI Key

LBNWZGLSMCTAQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Lactone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038181)
Cytoplasm (HMDB: HMDB0038181)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038181)

Source

Exogenous

Exogenous (HMDB: HMDB0038181)

Food

Food (HMDB: HMDB0038181)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038181)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0038181)

Biological role

Nutrient (HMDB: HMDB0038181)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1748 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	38.8 g/L	ALOGPS
logP	1.04	ALOGPS
logP	1.96	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	47.75 m³·mol⁻¹	ChemAxon
Polarizability	19.29 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
DarkChem	[M+H]+	144.072	31661259
DarkChem	[M-H]-	137.244	31661259
DeepCCS	[M+H]+	142.804	30932474
DeepCCS	[M-H]-	140.308	30932474
DeepCCS	[M-2H]-	176.087	30932474
DeepCCS	[M+Na]+	151.621	30932474
AllCCS	[M+H]+	140.2	32859911
AllCCS	[M+H-H2O]+	135.9	32859911
AllCCS	[M+NH4]+	144.2	32859911
AllCCS	[M+Na]+	145.4	32859911
AllCCS	[M-H]-	142.4	32859911
AllCCS	[M+Na-2H]-	143.0	32859911
AllCCS	[M+HCOO]-	143.8	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.	5.16 minutes	32390414
Predicted by Siyang on May 30, 2022	14.0202 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2195.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	415.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	249.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	141.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	522.4 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	661.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	141.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1092.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	424.5 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	1352.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	459.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	365.6 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	101.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peperinic acid	CC1CCC2=C(C)C(=O)OC2(O)C1	2915.5	Standard polar	33892256
Peperinic acid	CC1CCC2=C(C)C(=O)OC2(O)C1	1486.7	Standard non polar	33892256
Peperinic acid	CC1CCC2=C(C)C(=O)OC2(O)C1	1567.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Peperinic acid,1TMS,isomer #1	CC1=C2CCC(C)CC2(O[Si](C)(C)C)OC1=O	1600.5	Semi standard non polar	33892256
Peperinic acid,1TBDMS,isomer #1	CC1=C2CCC(C)CC2(O[Si](C)(C)C(C)(C)C)OC1=O	1810.9	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 - Peperinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-6900000000-a1ba891fd142b9683935	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peperinic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05bs-9220000000-214e5bb64f4b0e933a5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peperinic acid 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 - Peperinic acid 10V, Positive-QTOF	splash10-001i-0900000000-9f0a6e47859b044a9892	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 20V, Positive-QTOF	splash10-0ce9-4900000000-557fa92869acb42c653b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 40V, Positive-QTOF	splash10-066u-9000000000-1b137b3fcad72dc6bfe2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 10V, Negative-QTOF	splash10-001i-0900000000-2e7b563706d62dbb82c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 20V, Negative-QTOF	splash10-001r-0900000000-370071753836a7104e42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 40V, Negative-QTOF	splash10-053i-6900000000-3f3d66fd1486eed65f3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 10V, Negative-QTOF	splash10-001i-0900000000-864dbe09affb2fcc874f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 20V, Negative-QTOF	splash10-001r-1900000000-6035878da4cadc51f802	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 40V, Negative-QTOF	splash10-0udi-2900000000-9b1bd9f17055070b5575	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 10V, Positive-QTOF	splash10-001i-0900000000-177dbd86edaaefafaba2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 20V, Positive-QTOF	splash10-00kr-1900000000-75b4bbe6f9736f7f06fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peperinic acid 40V, Positive-QTOF	splash10-0019-9700000000-8ccc7a12cc8b9757bd2f	2021-09-23	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB017420

KNApSAcK ID

C00010958

Chemspider ID

137562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156203

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1866201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Peperinic acid (HMDB0038181)

MOL for HMDB0038181 (Peperinic acid)

3D MOL for HMDB0038181 (Peperinic acid)

3D SDF for HMDB0038181 (Peperinic acid)

3D-SDF for HMDB0038181 (Peperinic acid)

PDB for HMDB0038181 (Peperinic acid)

3D PDB for HMDB0038181 (Peperinic acid)

SMILES for HMDB0038181 (Peperinic acid)

INCHI for HMDB0038181 (Peperinic acid)

Structure for HMDB0038181 (Peperinic acid)

3D Structure for HMDB0038181 (Peperinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra