Hmdb loader

Showing metabocard for alpha-Campholonic acid (HMDB0301822)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 02:47:59 UTC
Update Date2021-09-23 02:48:00 UTC
HMDB IDHMDB0301822
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-Campholonic acid
DescriptionAlpha-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301822 (alpha-Campholonic acid)


  Mrv0541 02241212172D          

 13 13  0  0  0  0            999 V2000
   -4.4063    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    1.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0301822 (alpha-Campholonic acid)

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
Download

3D SDF for HMDB0301822 (alpha-Campholonic acid)


  Mrv0541 02241212172D          

 13 13  0  0  0  0            999 V2000
   -4.4063    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    1.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301822

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.2322

> <EXACT_MASS>
184.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.548043813196138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.5850240906666668

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.638479008276498

> <JCHEM_PKA_STRONGEST_BASIC>
-7.421816648518034

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
48.0596

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

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

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

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
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SMILES for HMDB0301822 (alpha-Campholonic acid)

CC1C(=O)CC(CC(O)=O)C1(C)C
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INCHI for HMDB0301822 (alpha-Campholonic acid)

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)
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Synonyms
ValueSource
2-(2,2,3-Trimethyl-4-oxocyclopentyl)acetateGenerator
a-CampholonateGenerator
a-Campholonic acidGenerator
alpha-CampholonateGenerator
Α-campholonateGenerator
Α-campholonic acidGenerator
Chemical FormulaC10H16O3
Average Molecular Weight184.2322
Monoisotopic Molecular Weight184.109944378
IUPAC Name2-(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid
Traditional Name(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid
CAS Registry NumberNot 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 KeyVRCGDJCVKWWRME-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentIridoids 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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP1.82ALOGPS
logP1.59ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.06 m³·mol⁻¹ChemAxon
Polarizability19.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+140.04232859911
AllCCS[M+H-H2O]+136.03632859911
AllCCS[M+Na]+144.84532859911
AllCCS[M+NH4]+143.77132859911
AllCCS[M-H]-143.03232859911
AllCCS[M+Na-2H]-144.15832859911
AllCCS[M+HCOO]-145.47532859911
DeepCCS[M+H]+146.72130932474
DeepCCS[M-H]-144.36330932474
DeepCCS[M-2H]-179.5630932474
DeepCCS[M+Na]+154.2830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
alpha-Campholonic acid,2TMS,isomer #1CC1=C(O[Si](C)(C)C)CC(CC(=O)O[Si](C)(C)C)C1(C)C1611.4Semi standard non polar33892256
alpha-Campholonic acid,2TMS,isomer #1CC1=C(O[Si](C)(C)C)CC(CC(=O)O[Si](C)(C)C)C1(C)C1613.0Standard non polar33892256
alpha-Campholonic acid,2TMS,isomer #1CC1=C(O[Si](C)(C)C)CC(CC(=O)O[Si](C)(C)C)C1(C)C1728.9Standard polar33892256
alpha-Campholonic acid,2TMS,isomer #2CC1C(O[Si](C)(C)C)=CC(CC(=O)O[Si](C)(C)C)C1(C)C1629.2Semi standard non polar33892256
alpha-Campholonic acid,2TMS,isomer #2CC1C(O[Si](C)(C)C)=CC(CC(=O)O[Si](C)(C)C)C1(C)C1615.2Standard non polar33892256
alpha-Campholonic acid,2TMS,isomer #2CC1C(O[Si](C)(C)C)=CC(CC(=O)O[Si](C)(C)C)C1(C)C1701.4Standard polar33892256
alpha-Campholonic acid,2TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C2078.4Semi standard non polar33892256
alpha-Campholonic acid,2TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C2061.6Standard non polar33892256
alpha-Campholonic acid,2TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C2005.7Standard polar33892256
alpha-Campholonic acid,2TBDMS,isomer #2CC1C(O[Si](C)(C)C(C)(C)C)=CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C2098.4Semi standard non polar33892256
alpha-Campholonic acid,2TBDMS,isomer #2CC1C(O[Si](C)(C)C(C)(C)C)=CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C1962.9Standard non polar33892256
alpha-Campholonic acid,2TBDMS,isomer #2CC1C(O[Si](C)(C)C(C)(C)C)=CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C1974.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 10V, Positive-QTOFsplash10-00kr-0900000000-0b5c35fa81a489a7e51d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 20V, Positive-QTOFsplash10-00kr-3900000000-8946b6c7c4ce5cc4cd402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 40V, Positive-QTOFsplash10-014i-9100000000-6ae73aefd556934515132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 10V, Negative-QTOFsplash10-001r-0900000000-329332c34f2410d1b0312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 20V, Negative-QTOFsplash10-001r-1900000000-3f1dfcfdeaa8c3d88bc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 40V, Negative-QTOFsplash10-0a4l-9500000000-64903695f219348b14792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 10V, Positive-QTOFsplash10-0570-1900000000-45fc3eb4a06c48e7194b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 20V, Positive-QTOFsplash10-066r-9400000000-97dbb42ad37956b77e102021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 40V, Positive-QTOFsplash10-014l-9100000000-d8a0d670d3c1a6c2fd152021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 10V, Negative-QTOFsplash10-001i-0900000000-19f2abe6948b9565ff182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 20V, Negative-QTOFsplash10-05gi-5900000000-2d47416222ebf9a6e41c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Campholonic acid 40V, Negative-QTOFsplash10-0006-9500000000-3fb1c25d7e5c81c768ad2021-10-21Wishart 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 IDFDB001460
KNApSAcK IDNot Available
Chemspider ID35764365
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57455196
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