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Showing metabocard for Zeanic acid (HMDB0032963)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:59 UTC
Update Date2023-02-21 17:22:51 UTC
HMDB IDHMDB0032963
Secondary Accession Numbers
  • HMDB32963
Metabolite Identification
Common NameZeanic acid
DescriptionZeanic 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
Data?1677000171
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032963 (Zeanic acid)


  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
Download

3D MOL for HMDB0032963 (Zeanic acid)

HMDB0032963
     RDKit          3D
Zeanic acid
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.5506   -1.3092    0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.5021    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -2.8027    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.3391   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.9265   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    2.0842   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    3.2173   -0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.0260   -0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.8380   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    0.8452   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    1.9794   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -0.3937   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.5663   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -1.5194    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.3420   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -3.5944   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    1.0131   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    2.9199   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    2.8913   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -0.3992   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -2.5327    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -2.4402    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 15  9  1  0
  3 16  1  0
  5 17  1  0
  8 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0032963 (Zeanic acid)


  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

$$$$
Download

3D-SDF for HMDB0032963 (Zeanic acid)

HMDB0032963
     RDKit          3D
Zeanic acid
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.5506   -1.3092    0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.5021    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -2.8027    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.3391   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.9265   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    2.0842   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    3.2173   -0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.0260   -0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.8380   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    0.8452   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    1.9794   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -0.3937   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.5663   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -1.5194    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.3420   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -3.5944   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    1.0131   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    2.9199   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    2.8913   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -0.3992   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -2.5327    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -2.4402    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 15  9  1  0
  3 16  1  0
  5 17  1  0
  8 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

PDB for HMDB0032963 (Zeanic acid)

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
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3D PDB for HMDB0032963 (Zeanic acid)

COMPND    HMDB0032963
HETATM    1  O1  UNL     1      -3.551  -1.309   0.181  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.284  -1.502   0.139  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.900  -2.803   0.241  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.462  -0.339  -0.007  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.064   0.927  -0.096  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.350   2.084  -0.237  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.887   3.217  -0.316  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.001   2.026  -0.295  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.656   0.838  -0.216  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.028   0.845  -0.282  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.814   1.979  -0.424  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.672  -0.394  -0.197  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.990  -1.566  -0.057  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.614  -1.519   0.004  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.087  -0.342  -0.072  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.374  -3.594  -0.173  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.141   1.013  -0.053  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.526   2.920  -0.403  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.457   2.891  -0.491  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.742  -0.399  -0.247  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.489  -2.533   0.009  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.111  -2.440   0.113  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    5   15
CONECT    5    6   17
CONECT    6    7    7    8
CONECT    8    9   18
CONECT    9   10   10   15
CONECT   10   11   12
CONECT   11   19
CONECT   12   13   13   20
CONECT   13   14   21
CONECT   14   15   15   22
END
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SMILES for HMDB0032963 (Zeanic acid)

OC(=O)C1=CC(=O)NC2=C1C=CC=C2O
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INCHI for HMDB0032963 (Zeanic acid)

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)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ZeanateGenerator
1,2-dihydro-8-Hydroxy-2-oxo-4-quinolinecarboxylic acidHMDB
2,8-Dihydroxycinchoninic acidHMDB
8-Hydroxy-2(1H)-quinolinone-4-carboxylic acidHMDB
2,8-Dihydroxyquinoline-4-carboxylateGenerator
Chemical FormulaC10H7NO4
Average Molecular Weight205.1669
Monoisotopic Molecular Weight205.037507717
IUPAC Name8-hydroxy-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
Traditional Name8-hydroxy-2-oxo-1H-quinoline-4-carboxylic acid
CAS Registry Number30536-55-1
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 KeyDVEVPRIOUKVFAM-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinoline carboxylic acids
Direct ParentQuinoline 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point340 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.15 g/LALOGPS
logP1.58ALOGPS
logP0.78ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.26 m³·mol⁻¹ChemAxon
Polarizability18.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.04931661259
DarkChem[M-H]-144.50631661259
DeepCCS[M+H]+135.49730932474
DeepCCS[M-H]-133.10130932474
DeepCCS[M-2H]-167.87530932474
DeepCCS[M+Na]+142.33730932474
AllCCS[M+H]+142.732859911
AllCCS[M+H-H2O]+138.432859911
AllCCS[M+NH4]+146.732859911
AllCCS[M+Na]+147.932859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-139.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Zeanic acidOC(=O)C1=CC(=O)NC2=C1C=CC=C2O3444.7Standard polar33892256
Zeanic acidOC(=O)C1=CC(=O)NC2=C1C=CC=C2O1762.4Standard non polar33892256
Zeanic acidOC(=O)C1=CC(=O)NC2=C1C=CC=C2O2200.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Zeanic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(O)C=CC=C122179.8Semi standard non polar33892256
Zeanic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC=CC2=C1[NH]C(=O)C=C2C(=O)O2197.1Semi standard non polar33892256
Zeanic acid,1TMS,isomer #3C[Si](C)(C)N1C(=O)C=C(C(=O)O)C2=CC=CC(O)=C212238.0Semi standard non polar33892256
Zeanic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(O[Si](C)(C)C)C=CC=C122182.5Semi standard non polar33892256
Zeanic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(O)C=CC=C122240.6Semi standard non polar33892256
Zeanic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC=CC2=C1N([Si](C)(C)C)C(=O)C=C2C(=O)O2295.7Semi standard non polar33892256
Zeanic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(O[Si](C)(C)C)C=CC=C122306.3Semi standard non polar33892256
Zeanic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(O[Si](C)(C)C)C=CC=C122328.3Standard non polar33892256
Zeanic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(O)C=CC=C122431.3Semi standard non polar33892256
Zeanic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1[NH]C(=O)C=C2C(=O)O2425.5Semi standard non polar33892256
Zeanic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)C=C(C(=O)O)C2=CC=CC(O)=C212453.7Semi standard non polar33892256
Zeanic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C122678.0Semi standard non polar33892256
Zeanic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(O)C=CC=C122684.1Semi standard non polar33892256
Zeanic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C=C2C(=O)O2754.6Semi standard non polar33892256
Zeanic acid,3TBDMS,isomer #1CC(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=C122935.0Semi standard non polar33892256
Zeanic acid,3TBDMS,isomer #1CC(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=C122913.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Zeanic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bvi-0910000000-a4a471b793200915eaf82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Zeanic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0259-4092000000-ffa0d06c6207788478fd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Zeanic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Zeanic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 10V, Positive-QTOFsplash10-0a4i-0690000000-a6ff7c3810f8b288b3552016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 20V, Positive-QTOFsplash10-03dr-0920000000-bd37d73040f60e46b1a22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 40V, Positive-QTOFsplash10-03di-0900000000-41535c65e309643e1d342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 10V, Negative-QTOFsplash10-0udi-0490000000-9878ecee970924f385f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 20V, Negative-QTOFsplash10-0ik9-0940000000-28b8b02462afcf6267672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 40V, Negative-QTOFsplash10-01q9-2900000000-0a6b548068bfeb78aa292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 10V, Positive-QTOFsplash10-052r-0980000000-8e535c27b033b9f60b6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 20V, Positive-QTOFsplash10-0bti-0970000000-c1e165752a1b59a886a62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 40V, Positive-QTOFsplash10-01q9-0900000000-e3430ac531b100a1dd7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 10V, Negative-QTOFsplash10-03di-0940000000-1e67d24e4b09c4626d382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 20V, Negative-QTOFsplash10-03di-0900000000-c64eb4629fec3a98aeab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zeanic acid 40V, Negative-QTOFsplash10-053r-1900000000-7b6f58aca4afd4ca82352021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB010949
KNApSAcK IDC00048629
Chemspider ID27286995
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13988328
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .