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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 02:47:59 UTC

Update Date

2021-09-23 02:48:00 UTC

HMDB ID

HMDB0301822

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-Campholonic acid

Description

Alpha-campholonic acid, also known as A-campholonate, belongs to iridoids and derivatives class of compounds. Those are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Alpha-campholonic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Alpha-campholonic acid can be found in common sage, which makes alpha-campholonic acid a potential biomarker for the consumption of this food product.

Structure

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

HMDB0301822
     RDKit          3D
alpha-Campholonic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.6303   -0.1290   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -0.6082   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -1.8287   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -2.4797   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -2.0065    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -0.5553    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   -0.3906    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.9350    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    1.8593    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    1.2621   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.3288    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    1.2693    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.1438   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.6704   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -0.4662   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.9318   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.8695    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -2.3874    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -2.6456    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.4681    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -1.1044    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.6962   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    1.0024    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    2.3453    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    1.1372    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    1.0682    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    2.2132   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.9426   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.8669   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 11  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0301822
     RDKit          3D
alpha-Campholonic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.6303   -0.1290   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -0.6082   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -1.8287   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -2.4797   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -2.0065    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -0.5553    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   -0.3906    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.9350    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    1.8593    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    1.2621   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.3288    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    1.2693    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.1438   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.6704   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -0.4662   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.9318   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.8695    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -2.3874    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -2.6456    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.4681    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -1.1044    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.6962   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    1.0024    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    2.3453    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    1.1372    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    1.0682    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    2.2132   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.9426   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.8669   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 11  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

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      -8.225   3.281   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.194   2.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.356   0.792   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.868   1.191   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.787   2.729   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.624   4.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.081   4.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.732   2.165   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.907  -0.645   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.496   3.568   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.124   2.869   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.043   1.331   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.832   3.707   0.000  0.00  0.00           O+0
CONECT    1    2    5    6    7                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4   10                                                  
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0301822
HETATM    1  C1  UNL     1      -2.630  -0.129  -1.075  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.610  -0.608  -0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.898  -1.829  -0.601  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.139  -2.480  -1.596  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.142  -2.007   0.450  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.612  -0.555   0.662  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.965  -0.391   0.075  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.572   0.935   0.198  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.969   1.859   0.791  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.821   1.262  -0.315  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.463   0.329   0.138  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.908   1.269   1.234  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.085   1.144  -1.065  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.593  -0.670  -0.861  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.351  -0.466  -2.108  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.858   0.932  -1.061  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.048  -0.870   0.864  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.382  -2.387   1.349  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.980  -2.646   0.122  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.721  -0.468   1.782  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.658  -1.104   0.611  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.038  -0.696  -0.989  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.693   1.002   0.116  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.718   2.345   0.957  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.981   1.137   1.489  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.285   1.068   2.125  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.201   2.213  -0.837  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.874   0.943  -1.838  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.855   0.867  -1.545  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   11   17
CONECT    3    4    4    5
CONECT    5    6   18   19
CONECT    6    7   11   20
CONECT    7    8   21   22
CONECT    8    9    9   10
CONECT   10   23
CONECT   11   12   13
CONECT   12   24   25   26
CONECT   13   27   28   29
END

HMDB0301822
     RDKit          3D
alpha-Campholonic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.6303   -0.1290   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -0.6082   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -1.8287   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -2.4797   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -2.0065    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -0.5553    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   -0.3906    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.9350    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    1.8593    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    1.2621   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.3288    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    1.2693    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.1438   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.6704   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -0.4662   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.9318   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.8695    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -2.3874    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -2.6456    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.4681    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -1.1044    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.6962   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    1.0024    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    2.3453    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    1.1372    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    1.0682    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    2.2132   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.9426   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.8669   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 11  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2,2,3-Trimethyl-4-oxocyclopentyl)acetate	Generator
a-Campholonate	Generator
a-Campholonic acid	Generator
alpha-Campholonate	Generator
Α-campholonate	Generator
Α-campholonic acid	Generator

Chemical Formula

C₁₀H₁₆O₃

Average Molecular Weight

184.2322

Monoisotopic Molecular Weight

184.109944378

IUPAC Name

2-(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

Traditional Name

(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

CAS Registry Number

Not Available

SMILES

CC1C(=O)CC(CC(O)=O)C1(C)C

InChI Identifier

InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)

InChI Key

VRCGDJCVKWWRME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Monocyclic monoterpenoid
11-noriridane monoterpenoid
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301822)

Food

Herb and spice

Herb

Common sage (FooDB: FOOD00165)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	1.82	ALOGPS
logP	1.59	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.06 m³·mol⁻¹	ChemAxon
Polarizability	19.55 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M+H]+	140.042	32859911
AllCCS	[M+H-H2O]+	136.036	32859911
AllCCS	[M+Na]+	144.845	32859911
AllCCS	[M+NH4]+	143.771	32859911
AllCCS	[M-H]-	143.032	32859911
AllCCS	[M+Na-2H]-	144.158	32859911
AllCCS	[M+HCOO]-	145.475	32859911
DeepCCS	[M+H]+	146.721	30932474
DeepCCS	[M-H]-	144.363	30932474
DeepCCS	[M-2H]-	179.56	30932474
DeepCCS	[M+Na]+	154.28	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Campholonic acid,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(CC(=O)O[Si](C)(C)C)C1(C)C	1611.4	Semi standard non polar	33892256
alpha-Campholonic acid,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(CC(=O)O[Si](C)(C)C)C1(C)C	1613.0	Standard non polar	33892256
alpha-Campholonic acid,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(CC(=O)O[Si](C)(C)C)C1(C)C	1728.9	Standard polar	33892256
alpha-Campholonic acid,2TMS,isomer #2	CC1C(O[Si](C)(C)C)=CC(CC(=O)O[Si](C)(C)C)C1(C)C	1629.2	Semi standard non polar	33892256
alpha-Campholonic acid,2TMS,isomer #2	CC1C(O[Si](C)(C)C)=CC(CC(=O)O[Si](C)(C)C)C1(C)C	1615.2	Standard non polar	33892256
alpha-Campholonic acid,2TMS,isomer #2	CC1C(O[Si](C)(C)C)=CC(CC(=O)O[Si](C)(C)C)C1(C)C	1701.4	Standard polar	33892256
alpha-Campholonic acid,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	2078.4	Semi standard non polar	33892256
alpha-Campholonic acid,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	2061.6	Standard non polar	33892256
alpha-Campholonic acid,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	2005.7	Standard polar	33892256
alpha-Campholonic acid,2TBDMS,isomer #2	CC1C(O[Si](C)(C)C(C)(C)C)=CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	2098.4	Semi standard non polar	33892256
alpha-Campholonic acid,2TBDMS,isomer #2	CC1C(O[Si](C)(C)C(C)(C)C)=CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	1962.9	Standard non polar	33892256
alpha-Campholonic acid,2TBDMS,isomer #2	CC1C(O[Si](C)(C)C(C)(C)C)=CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	1974.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 10V, Positive-QTOF	splash10-00kr-0900000000-0b5c35fa81a489a7e51d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 20V, Positive-QTOF	splash10-00kr-3900000000-8946b6c7c4ce5cc4cd40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 40V, Positive-QTOF	splash10-014i-9100000000-6ae73aefd55693451513	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 10V, Negative-QTOF	splash10-001r-0900000000-329332c34f2410d1b031	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 20V, Negative-QTOF	splash10-001r-1900000000-3f1dfcfdeaa8c3d88bc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 40V, Negative-QTOF	splash10-0a4l-9500000000-64903695f219348b1479	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 10V, Positive-QTOF	splash10-0570-1900000000-45fc3eb4a06c48e7194b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 20V, Positive-QTOF	splash10-066r-9400000000-97dbb42ad37956b77e10	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 40V, Positive-QTOF	splash10-014l-9100000000-d8a0d670d3c1a6c2fd15	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 10V, Negative-QTOF	splash10-001i-0900000000-19f2abe6948b9565ff18	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 20V, Negative-QTOF	splash10-05gi-5900000000-2d47416222ebf9a6e41c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholonic acid 40V, Negative-QTOF	splash10-0006-9500000000-3fb1c25d7e5c81c768ad	2021-10-21	Wishart 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

FDB001460

KNApSAcK ID

Not Available

Chemspider ID

35764365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57455196

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

Not Available

Showing metabocard for alpha-Campholonic acid (HMDB0301822)

MOL for HMDB0301822 (alpha-Campholonic acid)

3D MOL for HMDB0301822 (alpha-Campholonic acid)

3D SDF for HMDB0301822 (alpha-Campholonic acid)

3D-SDF for HMDB0301822 (alpha-Campholonic acid)

PDB for HMDB0301822 (alpha-Campholonic acid)

3D PDB for HMDB0301822 (alpha-Campholonic acid)

SMILES for HMDB0301822 (alpha-Campholonic acid)

INCHI for HMDB0301822 (alpha-Campholonic acid)

Structure for HMDB0301822 (alpha-Campholonic acid)

3D Structure for HMDB0301822 (alpha-Campholonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra