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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:59 UTC

Update Date

2023-02-21 17:22:51 UTC

HMDB ID

HMDB0032963

Secondary Accession Numbers

HMDB32963

Metabolite Identification

Common Name

Zeanic acid

Description

Zeanic acid, also known as zeanate, belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Zeanic acid has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make zeanic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Zeanic acid.

Structure

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

  Mrv0541 05061306492D          

 15 16  0  0  0  0            999 V2000
   -3.5444    0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -2.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -2.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -3.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032963

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(=O)NC2=C1C=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-6(10(14)15)4-8(13)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

> <INCHI_KEY>
DVEVPRIOUKVFAM-UHFFFAOYSA-N

> <FORMULA>
C10H7NO4

> <MOLECULAR_WEIGHT>
205.1669

> <EXACT_MASS>
205.037507717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.84271907397129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.784664224

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.624270907282533

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7881196068193175

> <JCHEM_PKA_STRONGEST_BASIC>
-2.646508499539036

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
53.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2-oxo-1H-quinoline-4-carboxylic acid

> <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  O   UNK     0      -6.616   0.617   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.282  -0.153   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.949   0.617   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.282  -1.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.616  -2.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.616  -4.003   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.950  -4.773   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -5.282  -4.773   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.949  -4.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.949  -2.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.615  -1.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.281  -2.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.281  -4.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.615  -4.773   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.615  -6.313   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Zeanate	Generator
1,2-dihydro-8-Hydroxy-2-oxo-4-quinolinecarboxylic acid	HMDB
2,8-Dihydroxycinchoninic acid	HMDB
8-Hydroxy-2(1H)-quinolinone-4-carboxylic acid	HMDB
2,8-Dihydroxyquinoline-4-carboxylate	Generator

Chemical Formula

C₁₀H₇NO₄

Average Molecular Weight

205.1669

Monoisotopic Molecular Weight

205.037507717

IUPAC Name

8-hydroxy-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

Traditional Name

8-hydroxy-2-oxo-1H-quinoline-4-carboxylic acid

CAS Registry Number

30536-55-1

SMILES

OC(=O)C1=CC(=O)NC2=C1C=CC=C2O

InChI Identifier

InChI=1S/C10H7NO4/c12-7-3-1-2-5-6(10(14)15)4-8(13)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

InChI Key

DVEVPRIOUKVFAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-4-carboxylic acid
Dihydroquinolone
Hydroxyquinoline
8-hydroxyquinoline
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyridinone
Pyridine
Benzenoid
Heteroaromatic compound
Lactam
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0032963)

Source

Exogenous

Exogenous (HMDB: HMDB0032963)

Food

Food (HMDB: HMDB0032963)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0032963)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032963)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	340 °C	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	2.15 g/L	ALOGPS
logP	1.58	ALOGPS
logP	0.78	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	53.26 m³·mol⁻¹	ChemAxon
Polarizability	18.84 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]+	144.049	31661259
DarkChem	[M-H]-	144.506	31661259
DeepCCS	[M+H]+	135.497	30932474
DeepCCS	[M-H]-	133.101	30932474
DeepCCS	[M-2H]-	167.875	30932474
DeepCCS	[M+Na]+	142.337	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.7	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	139.8	32859911
AllCCS	[M+Na-2H]-	139.7	32859911
AllCCS	[M+HCOO]-	139.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zeanic acid	OC(=O)C1=CC(=O)NC2=C1C=CC=C2O	3444.7	Standard polar	33892256
Zeanic acid	OC(=O)C1=CC(=O)NC2=C1C=CC=C2O	1762.4	Standard non polar	33892256
Zeanic acid	OC(=O)C1=CC(=O)NC2=C1C=CC=C2O	2200.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zeanic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(O)C=CC=C12	2179.8	Semi standard non polar	33892256
Zeanic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC2=C1[NH]C(=O)C=C2C(=O)O	2197.1	Semi standard non polar	33892256
Zeanic acid,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C=C(C(=O)O)C2=CC=CC(O)=C21	2238.0	Semi standard non polar	33892256
Zeanic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(O[Si](C)(C)C)C=CC=C12	2182.5	Semi standard non polar	33892256
Zeanic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(O)C=CC=C12	2240.6	Semi standard non polar	33892256
Zeanic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC=CC2=C1N([Si](C)(C)C)C(=O)C=C2C(=O)O	2295.7	Semi standard non polar	33892256
Zeanic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(O[Si](C)(C)C)C=CC=C12	2306.3	Semi standard non polar	33892256
Zeanic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(O[Si](C)(C)C)C=CC=C12	2328.3	Standard non polar	33892256
Zeanic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(O)C=CC=C12	2431.3	Semi standard non polar	33892256
Zeanic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1[NH]C(=O)C=C2C(=O)O	2425.5	Semi standard non polar	33892256
Zeanic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C=C(C(=O)O)C2=CC=CC(O)=C21	2453.7	Semi standard non polar	33892256
Zeanic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	2678.0	Semi standard non polar	33892256
Zeanic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(O)C=CC=C12	2684.1	Semi standard non polar	33892256
Zeanic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C=C2C(=O)O	2754.6	Semi standard non polar	33892256
Zeanic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	2935.0	Semi standard non polar	33892256
Zeanic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	2913.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zeanic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvi-0910000000-a4a471b793200915eaf8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeanic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0259-4092000000-ffa0d06c6207788478fd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeanic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeanic 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 - Zeanic acid 10V, Positive-QTOF	splash10-0a4i-0690000000-a6ff7c3810f8b288b355	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 20V, Positive-QTOF	splash10-03dr-0920000000-bd37d73040f60e46b1a2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 40V, Positive-QTOF	splash10-03di-0900000000-41535c65e309643e1d34	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 10V, Negative-QTOF	splash10-0udi-0490000000-9878ecee970924f385f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 20V, Negative-QTOF	splash10-0ik9-0940000000-28b8b02462afcf626767	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 40V, Negative-QTOF	splash10-01q9-2900000000-0a6b548068bfeb78aa29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 10V, Positive-QTOF	splash10-052r-0980000000-8e535c27b033b9f60b6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 20V, Positive-QTOF	splash10-0bti-0970000000-c1e165752a1b59a886a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 40V, Positive-QTOF	splash10-01q9-0900000000-e3430ac531b100a1dd7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 10V, Negative-QTOF	splash10-03di-0940000000-1e67d24e4b09c4626d38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 20V, Negative-QTOF	splash10-03di-0900000000-c64eb4629fec3a98aeab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanic acid 40V, Negative-QTOF	splash10-053r-1900000000-7b6f58aca4afd4ca8235	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB010949

KNApSAcK ID

C00048629

Chemspider ID

27286995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13988328

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

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

Showing metabocard for Zeanic acid (HMDB0032963)

MOL for HMDB0032963 (Zeanic acid)

3D MOL for HMDB0032963 (Zeanic acid)

3D SDF for HMDB0032963 (Zeanic acid)

3D-SDF for HMDB0032963 (Zeanic acid)

PDB for HMDB0032963 (Zeanic acid)

3D PDB for HMDB0032963 (Zeanic acid)

SMILES for HMDB0032963 (Zeanic acid)

INCHI for HMDB0032963 (Zeanic acid)

Structure for HMDB0032963 (Zeanic acid)

3D Structure for HMDB0032963 (Zeanic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra