Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:25:46 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037188

Secondary Accession Numbers

HMDB37188

Metabolite Identification

Common Name

Rhodinyl butyrate

Description

Rhodinyl butyrate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Rhodinyl butyrate.

Structure

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

HMDB0037188
     RDKit          3D
Rhodinyl butyrate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.9096   -1.6267    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -1.0601    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -1.7315   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.2762    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.1182   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    1.3176   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    2.0446   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    2.6308    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    1.2405    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.8981   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.1703    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -1.0493    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.5611    0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.7977    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -0.9890    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6978   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -2.5967    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -1.1287    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -2.5500   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.0536   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772   -2.2457   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.6036    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    0.9695   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -0.2474   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -0.7480   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    1.0585   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    2.0403   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.9065   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    2.1085    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    2.8519    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    3.6594    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    1.8823    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    0.3395    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.3034   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.7954   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -2.8017    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.8641    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270   -0.0765    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -1.5748    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -0.7351   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    0.3510   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -1.4306   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 05061309372D          

 16 15  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037188

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCCC(C)CCCC(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3

> <INCHI_KEY>
PYGYQOOIXMJQOJ-UHFFFAOYSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.339883961842254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloct-7-en-1-yl butanoate

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.39621891

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0326397102758875

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
67.79299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyloct-7-en-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037188
     RDKit          3D
Rhodinyl butyrate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.9096   -1.6267    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -1.0601    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -1.7315   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.2762    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.1182   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    1.3176   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    2.0446   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    2.6308    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    1.2405    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.8981   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.1703    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -1.0493    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.5611    0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.7977    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -0.9890    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6978   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -2.5967    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -1.1287    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -2.5500   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.0536   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772   -2.2457   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.6036    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    0.9695   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -0.2474   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -0.7480   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    1.0585   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    2.0403   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.9065   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    2.1085    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    2.8519    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    3.6594    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    1.8823    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    0.3395    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.3034   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.7954   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -2.8017    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.8641    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270   -0.0765    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -1.5748    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -0.7351   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    0.3510   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -1.4306   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.521  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.187  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.852  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.519  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.853  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.187  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    1    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   14                                                       
CONECT    8    6   12                                                       
CONECT    9    6   13                                                       
CONECT   10   11   13                                                       
CONECT   11   10   16                                                       
CONECT   12    2    3    8                                                  
CONECT   13    4    9   10                                                  
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0037188
HETATM    1  C1  UNL     1      -3.910  -1.627   1.427  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.850  -1.060   0.241  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.406  -1.732  -0.939  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.214   0.276   0.089  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.075   0.118  -0.854  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.282   1.318  -1.199  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.583   2.045  -0.118  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.443   2.631   0.959  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.545   1.241   0.539  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.566   0.898  -0.502  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.668   0.170   0.037  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.491  -1.049   0.616  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.365  -1.561   0.688  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.672  -1.798   1.183  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.919  -0.989   0.983  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.222  -0.698  -0.459  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.360  -2.597   1.597  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.497  -1.129   2.308  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.706  -2.550  -1.222  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.505  -1.054  -1.813  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.377  -2.246  -0.710  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.955   0.604   1.099  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.004   0.970  -0.321  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.535  -0.247  -1.825  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.461  -0.748  -0.518  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.548   1.059  -1.997  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.976   2.040  -1.746  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.042   2.907  -0.617  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.371   2.108   1.935  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.463   2.852   0.615  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.015   3.659   1.191  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.014   1.882   1.329  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.135   0.340   1.034  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.123   0.303  -1.353  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.006   1.795  -0.981  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.726  -2.802   0.728  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.488  -1.864   2.272  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.827  -0.076   1.607  1.00  0.00           H  
HETATM   39  H23 UNL     1       5.769  -1.575   1.411  1.00  0.00           H  
HETATM   40  H24 UNL     1       6.340  -0.735  -0.602  1.00  0.00           H  
HETATM   41  H25 UNL     1       4.932   0.351  -0.697  1.00  0.00           H  
HETATM   42  H26 UNL     1       4.774  -1.431  -1.148  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    9   28
CONECT    8   29   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   40   41   42
END

HMDB0037188
     RDKit          3D
Rhodinyl butyrate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.9096   -1.6267    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -1.0601    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -1.7315   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.2762    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.1182   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    1.3176   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    2.0446   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    2.6308    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    1.2405    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.8981   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.1703    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -1.0493    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.5611    0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.7977    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -0.9890    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6978   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -2.5967    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -1.1287    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -2.5500   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.0536   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772   -2.2457   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.6036    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    0.9695   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -0.2474   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -0.7480   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    1.0585   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    2.0403   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.9065   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    2.1085    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    2.8519    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    3.6594    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    1.8823    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    0.3395    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.3034   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.7954   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -2.8017    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.8641    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270   -0.0765    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -1.5748    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -0.7351   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    0.3510   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -1.4306   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rhodinyl butyric acid	Generator
3,7-Dimethyl-7-octen-1-yl butanoate	HMDB
3,7-Dimethyl-7-octen-1-yl butyrate	HMDB
Butanoic acid, 3,7-dimethyl-7-octen-1-yl ester	HMDB
Butanoic acid, 3,7-dimethyl-7-octenyl ester	HMDB
Butyric acid, 3,7-dimethyl-7-octenyl ester	HMDB
FEMA 2982	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.355

Monoisotopic Molecular Weight

226.193280076

IUPAC Name

3,7-dimethyloct-7-en-1-yl butanoate

Traditional Name

3,7-dimethyloct-7-en-1-yl butanoate

CAS Registry Number

141-15-1

SMILES

CCCC(=O)OCCC(C)CCCC(C)=C

InChI Identifier

InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3

InChI Key

PYGYQOOIXMJQOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0037188)
Cell membrane (HMDB: HMDB0037188)

Biofluid or Excreta

Urine (HMDB: HMDB0037188)

Cellular substructure

Extracellular (HMDB: HMDB0037188)
Membrane (HMDB: HMDB0037188)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037188)

Source

Endogenous

Endogenous (HMDB: HMDB0037188)

Animal

Animal (HMDB: HMDB0037188)

Exogenous

Food

Food (HMDB: HMDB0037188)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037188)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037188)

Cellular process

Cell signaling (HMDB: HMDB0037188)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037188)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037188)

Nutrient

Nutrient (HMDB: HMDB0037188)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037188)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037188)

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
Water Solubility	0.0095 g/L	ALOGPS
logP	4.66	ALOGPS
logP	4.4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	67.79 m³·mol⁻¹	ChemAxon
Polarizability	28.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.193	31661259
DarkChem	[M-H]-	153.007	31661259
DeepCCS	[M+H]+	159.709	30932474
DeepCCS	[M-H]-	156.561	30932474
DeepCCS	[M-2H]-	192.928	30932474
DeepCCS	[M+Na]+	168.507	30932474
AllCCS	[M+H]+	162.2	32859911
AllCCS	[M+H-H2O]+	158.9	32859911
AllCCS	[M+NH4]+	165.3	32859911
AllCCS	[M+Na]+	166.2	32859911
AllCCS	[M-H]-	160.7	32859911
AllCCS	[M+Na-2H]-	162.1	32859911
AllCCS	[M+HCOO]-	163.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rhodinyl butyrate	CCCC(=O)OCCC(C)CCCC(C)=C	1799.8	Standard polar	33892256
Rhodinyl butyrate	CCCC(=O)OCCC(C)CCCC(C)=C	1455.9	Standard non polar	33892256
Rhodinyl butyrate	CCCC(=O)OCCC(C)CCCC(C)=C	1524.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rhodinyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08ml-9710000000-efc0b051b6009d4a6674	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhodinyl butyrate 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 - Rhodinyl butyrate 10V, Positive-QTOF	splash10-004i-5590000000-e8c0e2f16d2894e9db07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Positive-QTOF	splash10-059i-9400000000-3b78ded71e89659a957a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Positive-QTOF	splash10-0aou-9000000000-f4e3331f8cedf27194bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Negative-QTOF	splash10-00or-7390000000-5000a57d57f8913096d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Negative-QTOF	splash10-00kr-9210000000-a4b2b7fe7d664735d457	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Negative-QTOF	splash10-00ko-9200000000-ad999a199d49148b8129	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Negative-QTOF	splash10-002r-9150000000-14a29cdcc773cd6cae93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Negative-QTOF	splash10-000i-9100000000-8a81ee75687704f5fabb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Negative-QTOF	splash10-014i-9100000000-da19e0be010cfc058a15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Positive-QTOF	splash10-001r-9310000000-bcbf66e5aa63a38abed0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Positive-QTOF	splash10-000t-9100000000-b1c2e163f779ba253868	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Positive-QTOF	splash10-0006-9000000000-4e1d06cd816e49de6af8	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB016190

KNApSAcK ID

Not Available

Chemspider ID

55045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61093

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

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.

Showing metabocard for Rhodinyl butyrate (HMDB0037188)

MOL for HMDB0037188 (Rhodinyl butyrate)

3D MOL for HMDB0037188 (Rhodinyl butyrate)

3D SDF for HMDB0037188 (Rhodinyl butyrate)

3D-SDF for HMDB0037188 (Rhodinyl butyrate)

PDB for HMDB0037188 (Rhodinyl butyrate)

3D PDB for HMDB0037188 (Rhodinyl butyrate)

SMILES for HMDB0037188 (Rhodinyl butyrate)

INCHI for HMDB0037188 (Rhodinyl butyrate)

Structure for HMDB0037188 (Rhodinyl butyrate)

3D Structure for HMDB0037188 (Rhodinyl butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra