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Showing metabocard for Neric acid (HMDB0302741)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:17:52 UTC
Update Date2021-09-23 20:17:53 UTC
HMDB IDHMDB0302741
Secondary Accession NumbersNone
Metabolite Identification
Common NameNeric acid
DescriptionCis-geranic acid, also known as cis-geranate, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, cis-geranic acid is considered to be a fatty acid lipid molecule. Cis-geranic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cis-geranic acid can be found in ginger, which makes cis-geranic acid a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302741 (Neric acid)


  Mrv0541 02241222482D          

 12 11  0  0  0  0            999 V2000
    2.0055   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.7053    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302741 (Neric acid)

HMDB0302741
     RDKit          3D
Neric acid
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.7443    0.7218   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.0621   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -1.2612    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.6992    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.1598    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.0743   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -0.4422    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.8323    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.1971    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.5041   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    1.9922   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.3357   -0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.3862   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    0.4800   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.8183   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -2.0329   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -1.3766    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.4646    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    1.6871   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -0.8408    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    0.8570    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.6838   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    0.9963   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -2.5192   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -1.7914    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -2.2076    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -0.3349    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    2.8159   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0302741 (Neric acid)


  Mrv0541 02241222482D          

 12 11  0  0  0  0            999 V2000
    2.0055   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.7053    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302741

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-

> <INCHI_KEY>
ZHYZQXUYZJNEHD-CLFYSBASSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.42135564909078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dienoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.822657834

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2570869216140945

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.049499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302741 (Neric acid)

HMDB0302741
     RDKit          3D
Neric acid
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.7443    0.7218   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.0621   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -1.2612    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.6992    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.1598    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.0743   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -0.4422    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.8323    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.1971    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.5041   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    1.9922   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.3357   -0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.3862   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    0.4800   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.8183   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -2.0329   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -1.3766    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.4646    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    1.6871   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -0.8408    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    0.8570    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.6838   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    0.9963   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -2.5192   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -1.7914    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -2.2076    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -0.3349    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    2.8159   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
M  END
Download

PDB for HMDB0302741 (Neric acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.744  -0.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.077  -0.103   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.077   1.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.411  -0.873   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.411  -2.413   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.745  -3.183   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.410  -0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.076  -0.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.257  -0.103   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.591  -0.873   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.257   1.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.077  -3.183   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0302741 (Neric acid)

COMPND    HMDB0302741
HETATM    1  C1  UNL     1       3.744   0.722  -0.721  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.593   0.062  -0.023  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.803  -1.261   0.560  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.435   0.699   0.040  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.230   0.160   0.697  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.851   0.074  -0.393  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.101  -0.442   0.105  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.101  -1.832   0.688  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.237   0.197   0.091  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.461   1.504  -0.407  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.642   1.992  -0.350  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.524   2.336  -0.961  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.715   0.386  -0.304  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.738   0.480  -1.786  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.670   1.818  -0.511  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.595  -2.033  -0.229  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.876  -1.377   0.808  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.221  -1.465   1.481  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.328   1.687  -0.411  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.321  -0.841   1.106  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.065   0.857   1.500  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.373  -0.684  -1.116  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.837   0.996  -0.972  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.604  -2.519  -0.056  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.561  -1.791   1.641  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.118  -2.208   0.857  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.120  -0.335   0.512  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.674   2.816  -1.846  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    4
CONECT    3   16   17   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9    9
CONECT    8   24   25   26
CONECT    9   10   27
CONECT   10   11   11   12
CONECT   12   28
END
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SMILES for HMDB0302741 (Neric acid)

CC(C)=CCC\C(C)=C/C(O)=O
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INCHI for HMDB0302741 (Neric acid)

InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2Z)-3,7-Dimethylocta-2,6-dienoateGenerator
cis-GeranateGenerator
cis-GeranateGenerator
NerateGenerator
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dienoic acid
Traditional Name(2Z)-3,7-dimethylocta-2,6-dienoic acid
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C/C(O)=O
InChI Identifier
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-
InChI KeyZHYZQXUYZJNEHD-CLFYSBASSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Medium-chain fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Unsaturated fatty acid
  • Fatty acyl
  • Fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.72ALOGPS
logP2.82ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)5.26ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.05 m³·mol⁻¹ChemAxon
Polarizability19.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+139.42332859911
AllCCS[M+H-H2O]+135.44532859911
AllCCS[M+Na]+144.19632859911
AllCCS[M+NH4]+143.12832859911
AllCCS[M-H]-138.47732859911
AllCCS[M+Na-2H]-140.08532859911
AllCCS[M+HCOO]-141.92832859911
DeepCCS[M+H]+139.6330932474
DeepCCS[M-H]-135.80130932474
DeepCCS[M-2H]-173.01230932474
DeepCCS[M+Na]+148.64530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 10V, Positive-QTOFsplash10-0ldi-0900000000-7d1a2fae1ccadeaa24ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 20V, Positive-QTOFsplash10-0ab9-3900000000-102ac8789f85b97577f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 40V, Positive-QTOFsplash10-0ldl-9100000000-81898e9d56f862752c032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 10V, Negative-QTOFsplash10-01b9-0900000000-b84dbb23a2126b008a002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 20V, Negative-QTOFsplash10-00xr-0900000000-1023ee5cb40f071209eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 40V, Negative-QTOFsplash10-0ab9-6900000000-aea9515ceabda19852892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 10V, Positive-QTOFsplash10-0159-9600000000-9f52332988cf28bfa12f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 20V, Positive-QTOFsplash10-00lr-9000000000-29159b17a0fa9f0110582021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 40V, Positive-QTOFsplash10-067l-9000000000-5dbb614d4e9125fa59e62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 10V, Negative-QTOFsplash10-014i-0900000000-d34b67d515962ee44c5f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 20V, Negative-QTOFsplash10-00di-0900000000-e27ed5f74c7dd38be01b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neric acid 40V, Negative-QTOFsplash10-0560-9400000000-4dadcf2bbe6fc51045cd2021-10-21Wishart 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 IDFDB006017
KNApSAcK IDNot Available
Chemspider ID4472008
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available