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Showing metabocard for Geranic acid (HMDB0036103)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:10:12 UTC
Update Date2022-03-07 02:54:47 UTC
HMDB IDHMDB0036103
Secondary Accession Numbers
  • HMDB36103
Metabolite Identification
Common NameGeranic acid
DescriptionGeranic acid, also known as geranate, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Geranic acid.
Structure
Data?1563862821
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036103 (Geranic acid)


  Mrv0541 02241215382D          

 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
    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
    4.1490   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    0.7697    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  3  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0036103 (Geranic acid)

HMDB0036103
     RDKit          3D
Geranic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.5821    0.1765   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -0.0997   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.0398    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -0.4672    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.6245    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    0.3359    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.2916    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    1.1996    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -0.5115   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.5750   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.1439   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -1.4450   -1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.7641   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -0.7369   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    0.8404   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    1.1046    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -0.5807   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083   -0.2477    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -0.6591    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.4996   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.6612    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    1.3708    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.0300    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    0.5430    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.8211    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    1.9174    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -1.1627   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -2.3848   -1.6952 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  3
  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 HMDB0036103 (Geranic acid)


  Mrv0541 02241215382D          

 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
    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
    4.1490   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    0.7697    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  3  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036103

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CC(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)

> <INCHI_KEY>
ZHYZQXUYZJNEHD-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.530748008884846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
51.0495

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036103 (Geranic acid)

HMDB0036103
     RDKit          3D
Geranic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.5821    0.1765   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -0.0997   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.0398    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -0.4672    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.6245    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    0.3359    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.2916    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    1.1996    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -0.5115   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.5750   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.1439   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -1.4450   -1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.7641   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -0.7369   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    0.8404   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    1.1046    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -0.5807   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083   -0.2477    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -0.6591    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.4996   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.6612    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    1.3708    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.0300    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    0.5430    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.8211    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    1.9174    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -1.1627   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -2.3848   -1.6952 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  3
  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 HMDB0036103 (Geranic 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       2.410  -0.103   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.076  -0.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.257  -0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.591  -0.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.257   1.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.745  -0.103   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.078  -0.873   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.745   1.437   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2   10                                                       
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0036103 (Geranic acid)

COMPND    HMDB0036103
HETATM    1  C1  UNL     1      -2.582   0.177  -1.585  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.803  -0.100  -0.148  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.172   0.040   0.412  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.813  -0.467   0.649  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.405  -0.624   0.135  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.447   0.336   0.910  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.869   0.292   0.508  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.817   1.200   1.205  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.294  -0.511  -0.425  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.684  -0.575  -0.838  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.572   0.144  -0.321  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.100  -1.445  -1.838  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.433   0.764  -1.999  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.399  -0.737  -2.186  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.682   0.840  -1.737  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.518   1.105   0.322  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.914  -0.581  -0.134  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.208  -0.248   1.465  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.011  -0.659   1.686  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.360  -0.500  -0.951  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.075  -1.661   0.392  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.087   1.371   0.862  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.374   0.030   1.988  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.553   0.543   1.742  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.304   1.821   1.974  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.308   1.917   0.521  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.579  -1.163  -0.916  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.388  -2.385  -1.695  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 HMDB0036103 (Geranic acid)

CC(C)=CCCC(C)=CC(O)=O
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INCHI for HMDB0036103 (Geranic 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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
GeranateGenerator
3,7-Dimethyl-2,6-octadienoic acidHMDB
3,7-Dimethylocta-2,6-dienoateHMDB, Generator
Decaprenoic acidHMDB
Geranic acid (6ci)HMDB
Geranoic acidHMDB
trans-GeranateGenerator
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name3,7-dimethylocta-2,6-dienoic acid
Traditional Name3,7-dimethylocta-2,6-dienoic acid
CAS Registry Number459-80-3
SMILES
CC(C)=CCCC(C)=CC(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)
InChI KeyZHYZQXUYZJNEHD-UHFFFAOYSA-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point21.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point250.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility108.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.066 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
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
Polarizability19.53 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
DarkChem[M+H]+141.75131661259
DarkChem[M-H]-137.89331661259
DeepCCS[M+H]+135.01630932474
DeepCCS[M-H]-131.18630932474
DeepCCS[M-2H]-168.22830932474
DeepCCS[M+Na]+143.71230932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.132859911
AllCCS[M+Na]+144.232859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-140.132859911
AllCCS[M+HCOO]-141.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Geranic acidCC(C)=CCCC(C)=CC(O)=O2336.1Standard polar33892256
Geranic acidCC(C)=CCCC(C)=CC(O)=O1311.0Standard non polar33892256
Geranic acidCC(C)=CCCC(C)=CC(O)=O1367.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Geranic acid,1TMS,isomer #1CC(C)=CCCC(C)=CC(=O)O[Si](C)(C)C1447.1Semi standard non polar33892256
Geranic acid,1TBDMS,isomer #1CC(C)=CCCC(C)=CC(=O)O[Si](C)(C)C(C)(C)C1658.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Geranic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-066u-9300000000-0e5fa74a29642ffbea562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0600-9510000000-c63599768f78d24aff892017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranic 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 - Geranic acid 10V, Positive-QTOFsplash10-0udi-0900000000-63a39683f1ee7ae411e12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 20V, Positive-QTOFsplash10-0a4i-4900000000-69961fd8b0ac30801f922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 40V, Positive-QTOFsplash10-066r-9000000000-5e0e3fc6d4f6195196b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 10V, Negative-QTOFsplash10-01b9-0900000000-2ca07626a0a6f2fc98fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 20V, Negative-QTOFsplash10-00xs-0900000000-f4de03fb18a11ded17792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 40V, Negative-QTOFsplash10-0ab9-5900000000-140a8e79b9546d5774202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 10V, Negative-QTOFsplash10-014i-0900000000-d34b67d515962ee44c5f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 20V, Negative-QTOFsplash10-00di-0900000000-e27ed5f74c7dd38be01b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 40V, Negative-QTOFsplash10-0560-9400000000-4dadcf2bbe6fc51045cd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 10V, Positive-QTOFsplash10-0159-9600000000-9f52332988cf28bfa12f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 20V, Positive-QTOFsplash10-00lr-9000000000-29159b17a0fa9f0110582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranic acid 40V, Positive-QTOFsplash10-067l-9000000000-5dbb614d4e9125fa59e62021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB021853
KNApSAcK IDC00053254
Chemspider ID9595
KEGG Compound IDC16461
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGeranic acid
METLIN IDNot Available
PubChem Compound5275520
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.