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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:26:53 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038165

Secondary Accession Numbers

HMDB38165

Metabolite Identification

Common Name

Acoric acid

Description

Acoric acid, also known as acate, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on Acoric acid.

Structure

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

HMDB0038165
     RDKit          3D
Acoric acid
 43 43  0  0  0  0  0  0  0  0999 V2000
   -0.5879    2.9411    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    2.0515    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    2.9272   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    0.8386    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    0.7871    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -0.3234    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.0706   -0.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5310   -0.2998   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -2.3109   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -3.0184   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -3.5889   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -3.0753    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    0.0044   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    0.6088   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -0.4779   -0.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7840   -0.0755    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -1.6532   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.7238   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -1.3352    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    2.3253    3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    3.0659    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    3.8876    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    1.8882    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.6819   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    3.9484   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    3.0345   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.4132    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.0101    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.5099   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.9965   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -2.9863   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -1.9788   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -2.3394    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.9807   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    0.5812   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    1.2721   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    1.2233   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -0.7107   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.5113    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.4354    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.0129    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.2519    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.8902    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  7 27  1  1
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  6
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
M  END


  Mrv0541 01251306482D          

 19 19  0  0  0  0            999 V2000
   -2.6714   -6.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -7.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6714   -7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -6.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -6.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5280   -6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -6.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -6.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -5.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -5.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -7.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -8.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -8.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -8.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -6.6982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  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
  5 19  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
 19  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 14  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0038165

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11+,15+/m1/s1

> <INCHI_KEY>
ZIOCYJNRYIRTQD-ZETOZRRWSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33041952794271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.239001667666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.116071562842123

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.638611545875713

> <JCHEM_PKA_STRONGEST_BASIC>
-7.178499440082867

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
71.7313

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038165
     RDKit          3D
Acoric acid
 43 43  0  0  0  0  0  0  0  0999 V2000
   -0.5879    2.9411    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    2.0515    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    2.9272   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    0.8386    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    0.7871    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -0.3234    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.0706   -0.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5310   -0.2998   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -2.3109   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -3.0184   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -3.5889   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -3.0753    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    0.0044   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    0.6088   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -0.4779   -0.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7840   -0.0755    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -1.6532   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.7238   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -1.3352    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    2.3253    3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    3.0659    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    3.8876    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    1.8882    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.6819   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    3.9484   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    3.0345   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.4132    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.0101    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.5099   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.9965   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -2.9863   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -1.9788   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -2.3394    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.9807   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    0.5812   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    1.2721   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    1.2233   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -0.7107   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.5113    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.4354    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.0129    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.2519    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.8902    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  7 27  1  1
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  6
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 25-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-13         0                                  
HETATM    1  C   UNK     0      -4.987 -11.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.320 -12.503   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.320 -14.043   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.987 -14.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.653 -14.043   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.654 -11.733   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.654 -14.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.319 -11.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.986 -12.503   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.348 -11.733   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.682 -12.503   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.348 -10.193   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.319 -10.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.564 -13.592   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.077 -13.194   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.963 -15.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.874 -16.169   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.450 -15.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.653 -12.503   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4   19                                                       
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8   19    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8                                                            
CONECT   14   15   16   19                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    5    1    8   14                                             
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0038165
HETATM    1  C1  UNL     1      -0.588   2.941   2.098  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.908   2.051   0.888  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.711   2.927  -0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.130   0.839   0.967  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.612   0.787   1.969  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.066  -0.323   0.081  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.366  -1.071  -0.018  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.531  -0.300  -0.528  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.239  -2.311  -0.877  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.541  -3.018  -0.948  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.974  -3.589  -1.983  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.355  -3.075   0.169  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.509   0.004  -1.284  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.891   0.609  -1.038  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.887  -0.478  -0.691  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.784  -0.076   0.468  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.042  -1.653  -0.256  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.346  -2.724  -0.696  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.939  -1.335   0.663  1.00  0.00           C  
HETATM   20  H1  UNL     1      -0.767   2.325   3.021  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.529   3.066   2.077  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.127   3.888   2.087  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.009   1.888   0.983  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.386   2.682  -1.176  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.049   3.948  -0.016  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.322   3.035  -0.644  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.609  -1.413   1.018  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.234  -0.010   0.310  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.296   0.510  -1.214  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.191  -0.996  -1.136  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.435  -2.986  -0.602  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.012  -1.979  -1.935  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.414  -2.339   0.857  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.731  -0.981  -1.767  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.127   0.581  -1.934  1.00  0.00           H  
HETATM   36  H17 UNL     1       2.204   1.272  -1.842  1.00  0.00           H  
HETATM   37  H18 UNL     1       1.790   1.223  -0.110  1.00  0.00           H  
HETATM   38  H19 UNL     1       3.495  -0.711  -1.578  1.00  0.00           H  
HETATM   39  H20 UNL     1       3.240   0.511   1.229  1.00  0.00           H  
HETATM   40  H21 UNL     1       4.703   0.435   0.115  1.00  0.00           H  
HETATM   41  H22 UNL     1       4.112  -1.013   0.984  1.00  0.00           H  
HETATM   42  H23 UNL     1       0.485  -2.252   1.018  1.00  0.00           H  
HETATM   43  H24 UNL     1       1.444  -0.890   1.578  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24   25   26
CONECT    4    5    5    6
CONECT    6    7   13   19
CONECT    7    8    9   27
CONECT    8   28   29   30
CONECT    9   10   31   32
CONECT   10   11   11   12
CONECT   12   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   17   38
CONECT   16   39   40   41
CONECT   17   18   18   19
CONECT   19   42   43
END

HMDB0038165
     RDKit          3D
Acoric acid
 43 43  0  0  0  0  0  0  0  0999 V2000
   -0.5879    2.9411    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    2.0515    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    2.9272   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    0.8386    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    0.7871    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -0.3234    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.0706   -0.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5310   -0.2998   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -2.3109   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -3.0184   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -3.5889   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -3.0753    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    0.0044   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    0.6088   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -0.4779   -0.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7840   -0.0755    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -1.6532   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.7238   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -1.3352    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    2.3253    3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    3.0659    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    3.8876    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    1.8882    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.6819   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    3.9484   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    3.0345   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.4132    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.0101    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.5099   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.9965   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -2.9863   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -1.9788   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -2.3394    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.9807   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    0.5812   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    1.2721   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    1.2233   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -0.7107   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.5113    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.4354    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.0129    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.2519    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.8902    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  7 27  1  1
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  6
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acate	Generator
Acic acid	Generator
2-(L-Phenylalanine)-8-L-lysinevasopressin	HMDB
2-L-Phenylalanine-8-L-lysine-vasopressin	HMDB
Felipresina	HMDB
Felipressina	HMDB
Felypressin	HMDB
Felypressine	HMDB
Felypressinum	HMDB
Octapressin	HMDB
Octopressin	HMDB
Phelypressin	HMDB
Phenylalanine lysine vasopressin	HMDB
PLV-2	HMDB
Vasopressin, phenylalanyl-lysyl	HMDB
(3S)-3-[(1S,4R)-4-Methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoate	Generator
Acoric acid	MeSH

Chemical Formula

C₁₅H₂₄O₄

Average Molecular Weight

268.3487

Monoisotopic Molecular Weight

268.167459256

IUPAC Name

(3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

Traditional Name

(3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

CAS Registry Number

5956-06-9

SMILES

CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O

InChI Identifier

InChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11+,15+/m1/s1

InChI Key

ZIOCYJNRYIRTQD-ZETOZRRWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Carbocyclic fatty acid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038165)

Source

Exogenous

Exogenous (HMDB: HMDB0038165)

Food

Food (HMDB: HMDB0038165)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0038165)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038165)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038165)

Lipid metabolism pathway (HMDB: HMDB0038165)

Cellular process

Cell signaling (HMDB: HMDB0038165)

Biochemical process

Lipid transport (HMDB: HMDB0038165)

Role

Biological role

Energy source (HMDB: HMDB0038165)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038165)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	166 - 168 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1047 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	2.5	ALOGPS
logP	3.24	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.73 m³·mol⁻¹	ChemAxon
Polarizability	29.33 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
DarkChem	[M+H]+	164.367	31661259
DarkChem	[M-H]-	158.623	31661259
DeepCCS	[M+H]+	178.681	30932474
DeepCCS	[M-H]-	176.323	30932474
DeepCCS	[M-2H]-	210.544	30932474
DeepCCS	[M+Na]+	185.771	30932474
AllCCS	[M+H]+	163.5	32859911
AllCCS	[M+H-H2O]+	160.2	32859911
AllCCS	[M+NH4]+	166.6	32859911
AllCCS	[M+Na]+	167.5	32859911
AllCCS	[M-H]-	168.1	32859911
AllCCS	[M+Na-2H]-	168.8	32859911
AllCCS	[M+HCOO]-	169.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.88 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2199 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2275.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	305.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	138.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	572.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	558.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1032.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	451.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1365.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	219.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acoric acid	CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O	3054.1	Standard polar	33892256
Acoric acid	CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O	1949.9	Standard non polar	33892256
Acoric acid	CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O	2027.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acoric acid,1TMS,isomer #1	CC(C)C(=O)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C)CC[C@@H](C)C(=O)C1	2086.7	Semi standard non polar	33892256
Acoric acid,1TMS,isomer #2	CC(C)=C(O[Si](C)(C)C)[C@@]1([C@@H](C)CC(=O)O)CC[C@@H](C)C(=O)C1	2025.8	Semi standard non polar	33892256
Acoric acid,1TMS,isomer #3	CC1=C(O[Si](C)(C)C)C[C@](C(=O)C(C)C)([C@@H](C)CC(=O)O)CC1	2125.0	Semi standard non polar	33892256
Acoric acid,1TMS,isomer #4	CC(C)C(=O)[C@]1([C@@H](C)CC(=O)O)C=C(O[Si](C)(C)C)[C@H](C)CC1	2013.9	Semi standard non polar	33892256
Acoric acid,2TMS,isomer #1	CC(C)=C(O[Si](C)(C)C)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C)CC[C@@H](C)C(=O)C1	2114.4	Semi standard non polar	33892256
Acoric acid,2TMS,isomer #1	CC(C)=C(O[Si](C)(C)C)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C)CC[C@@H](C)C(=O)C1	2153.8	Standard non polar	33892256
Acoric acid,2TMS,isomer #2	CC1=C(O[Si](C)(C)C)C[C@](C(=O)C(C)C)([C@@H](C)CC(=O)O[Si](C)(C)C)CC1	2194.2	Semi standard non polar	33892256
Acoric acid,2TMS,isomer #2	CC1=C(O[Si](C)(C)C)C[C@](C(=O)C(C)C)([C@@H](C)CC(=O)O[Si](C)(C)C)CC1	2213.9	Standard non polar	33892256
Acoric acid,2TMS,isomer #3	CC(C)C(=O)[C@]1([C@@H](C)CC(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H](C)CC1	2080.3	Semi standard non polar	33892256
Acoric acid,2TMS,isomer #3	CC(C)C(=O)[C@]1([C@@H](C)CC(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H](C)CC1	2120.7	Standard non polar	33892256
Acoric acid,2TMS,isomer #4	CC(C)=C(O[Si](C)(C)C)[C@@]1([C@@H](C)CC(=O)O)CCC(C)=C(O[Si](C)(C)C)C1	2119.0	Semi standard non polar	33892256
Acoric acid,2TMS,isomer #4	CC(C)=C(O[Si](C)(C)C)[C@@]1([C@@H](C)CC(=O)O)CCC(C)=C(O[Si](C)(C)C)C1	2224.6	Standard non polar	33892256
Acoric acid,2TMS,isomer #5	CC(C)=C(O[Si](C)(C)C)[C@]1([C@@H](C)CC(=O)O)C=C(O[Si](C)(C)C)[C@H](C)CC1	2072.2	Semi standard non polar	33892256
Acoric acid,2TMS,isomer #5	CC(C)=C(O[Si](C)(C)C)[C@]1([C@@H](C)CC(=O)O)C=C(O[Si](C)(C)C)[C@H](C)CC1	2156.0	Standard non polar	33892256
Acoric acid,3TMS,isomer #1	CC(C)=C(O[Si](C)(C)C)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C)CCC(C)=C(O[Si](C)(C)C)C1	2144.8	Semi standard non polar	33892256
Acoric acid,3TMS,isomer #1	CC(C)=C(O[Si](C)(C)C)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C)CCC(C)=C(O[Si](C)(C)C)C1	2312.2	Standard non polar	33892256
Acoric acid,3TMS,isomer #2	CC(C)=C(O[Si](C)(C)C)[C@]1([C@@H](C)CC(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H](C)CC1	2116.8	Semi standard non polar	33892256
Acoric acid,3TMS,isomer #2	CC(C)=C(O[Si](C)(C)C)[C@]1([C@@H](C)CC(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@H](C)CC1	2232.1	Standard non polar	33892256
Acoric acid,1TBDMS,isomer #1	CC(C)C(=O)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H](C)C(=O)C1	2324.9	Semi standard non polar	33892256
Acoric acid,1TBDMS,isomer #2	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@@]1([C@@H](C)CC(=O)O)CC[C@@H](C)C(=O)C1	2273.4	Semi standard non polar	33892256
Acoric acid,1TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)C[C@](C(=O)C(C)C)([C@@H](C)CC(=O)O)CC1	2384.3	Semi standard non polar	33892256
Acoric acid,1TBDMS,isomer #4	CC(C)C(=O)[C@]1([C@@H](C)CC(=O)O)C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC1	2261.0	Semi standard non polar	33892256
Acoric acid,2TBDMS,isomer #1	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H](C)C(=O)C1	2589.0	Semi standard non polar	33892256
Acoric acid,2TBDMS,isomer #1	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H](C)C(=O)C1	2624.3	Standard non polar	33892256
Acoric acid,2TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)C[C@](C(=O)C(C)C)([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)CC1	2640.9	Semi standard non polar	33892256
Acoric acid,2TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)C[C@](C(=O)C(C)C)([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)CC1	2617.7	Standard non polar	33892256
Acoric acid,2TBDMS,isomer #3	CC(C)C(=O)[C@]1([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC1	2541.1	Semi standard non polar	33892256
Acoric acid,2TBDMS,isomer #3	CC(C)C(=O)[C@]1([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC1	2464.1	Standard non polar	33892256
Acoric acid,2TBDMS,isomer #4	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@@]1([C@@H](C)CC(=O)O)CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1	2622.4	Semi standard non polar	33892256
Acoric acid,2TBDMS,isomer #4	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@@]1([C@@H](C)CC(=O)O)CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1	2584.4	Standard non polar	33892256
Acoric acid,2TBDMS,isomer #5	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@]1([C@@H](C)CC(=O)O)C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC1	2557.3	Semi standard non polar	33892256
Acoric acid,2TBDMS,isomer #5	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@]1([C@@H](C)CC(=O)O)C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC1	2465.5	Standard non polar	33892256
Acoric acid,3TBDMS,isomer #1	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1	2870.2	Semi standard non polar	33892256
Acoric acid,3TBDMS,isomer #1	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@@]1([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1	2814.1	Standard non polar	33892256
Acoric acid,3TBDMS,isomer #2	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@]1([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC1	2806.0	Semi standard non polar	33892256
Acoric acid,3TBDMS,isomer #2	CC(C)=C(O[Si](C)(C)C(C)(C)C)[C@]1([C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC1	2691.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acoric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006w-9740000000-d1b41cb05802343ec137	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acoric acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9160000000-97bb8c735fa5ff4f4bd7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acoric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 10V, Positive-QTOF	splash10-0gi0-0090000000-f7c610dd11ed60422c34	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 20V, Positive-QTOF	splash10-00di-6490000000-92351a6a6130ba44b23c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 40V, Positive-QTOF	splash10-0kmi-9500000000-7a042b6bbd693f09bb61	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 10V, Negative-QTOF	splash10-01b9-0090000000-76d20882b3f7ea1d9a5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 20V, Negative-QTOF	splash10-01b9-2290000000-5aca90960c80f83dc08b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 40V, Negative-QTOF	splash10-0aor-9320000000-4e6bef748bd353db233f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 10V, Positive-QTOF	splash10-0uy3-2890000000-61898f5f2f2e13cd9eed	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 20V, Positive-QTOF	splash10-0f89-3920000000-561ffca7a94b71c8da44	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 40V, Positive-QTOF	splash10-0btl-3910000000-e702d3f2672227994f72	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 10V, Negative-QTOF	splash10-014i-0190000000-9ec0cf155a44e89cfda5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 20V, Negative-QTOF	splash10-014i-2980000000-b0d18200e34fee6ebda2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoric acid 40V, Negative-QTOF	splash10-0pdm-3900000000-d4b1d17e75ddd234c7ea	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017395

KNApSAcK ID

C00021588

Chemspider ID

30777238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25750964

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1866131

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Cecanho R, De Luca LA Jr, Ranali J: Cardiovascular effects of felypressin. Anesth Prog. 2006 Winter;53(4):119-25. [PubMed:17177590 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Vasopressin V1a receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate a phosphatidyl- inositol-calcium second messenger system. Has been involved in social behaviors, including affiliation and attachment
Gene Name:: AVPR1A
Uniprot ID:: P37288
Molecular weight:: 46799.1

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Manning M, Stoev S, Chini B, Durroux T, Mouillac B, Guillon G: Peptide and non-peptide agonists and antagonists for the vasopressin and oxytocin V1a, V1b, V2 and OT receptors: research tools and potential therapeutic agents. Prog Brain Res. 2008;170:473-512. doi: 10.1016/S0079-6123(08)00437-8. [PubMed:18655903 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Acoric acid (HMDB0038165)

MOL for HMDB0038165 (Acoric acid)

3D MOL for HMDB0038165 (Acoric acid)

3D SDF for HMDB0038165 (Acoric acid)

3D-SDF for HMDB0038165 (Acoric acid)

PDB for HMDB0038165 (Acoric acid)

3D PDB for HMDB0038165 (Acoric acid)

SMILES for HMDB0038165 (Acoric acid)

INCHI for HMDB0038165 (Acoric acid)

Structure for HMDB0038165 (Acoric acid)

3D Structure for HMDB0038165 (Acoric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References