Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for Rhodinyl butyrate (HMDB0037188)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:25:46 UTC
Update Date2022-03-07 02:55:13 UTC
HMDB IDHMDB0037188
Secondary Accession Numbers
  • HMDB37188
Metabolite Identification
Common NameRhodinyl butyrate
DescriptionRhodinyl 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
Data?1563862990
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037188 (Rhodinyl butyrate)


  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
Download

3D MOL for HMDB0037188 (Rhodinyl butyrate)

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
Download

3D SDF for HMDB0037188 (Rhodinyl butyrate)


  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

$$$$
Download

3D-SDF for HMDB0037188 (Rhodinyl butyrate)

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
Download

PDB for HMDB0037188 (Rhodinyl butyrate)

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
Download

3D PDB for HMDB0037188 (Rhodinyl butyrate)

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
Download

SMILES for HMDB0037188 (Rhodinyl butyrate)

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

INCHI for HMDB0037188 (Rhodinyl butyrate)

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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Rhodinyl butyric acidGenerator
3,7-Dimethyl-7-octen-1-yl butanoateHMDB
3,7-Dimethyl-7-octen-1-yl butyrateHMDB
Butanoic acid, 3,7-dimethyl-7-octen-1-yl esterHMDB
Butanoic acid, 3,7-dimethyl-7-octenyl esterHMDB
Butyric acid, 3,7-dimethyl-7-octenyl esterHMDB
FEMA 2982HMDB
Chemical FormulaC14H26O2
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
IUPAC Name3,7-dimethyloct-7-en-1-yl butanoate
Traditional Name3,7-dimethyloct-7-en-1-yl butanoate
CAS Registry Number141-15-1
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 KeyPYGYQOOIXMJQOJ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

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
Water Solubility0.0095 g/LALOGPS
logP4.66ALOGPS
logP4.4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity67.79 m³·mol⁻¹ChemAxon
Polarizability28.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.19331661259
DarkChem[M-H]-153.00731661259
DeepCCS[M+H]+159.70930932474
DeepCCS[M-H]-156.56130932474
DeepCCS[M-2H]-192.92830932474
DeepCCS[M+Na]+168.50730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Rhodinyl butyrateCCCC(=O)OCCC(C)CCCC(C)=C1799.8Standard polar33892256
Rhodinyl butyrateCCCC(=O)OCCC(C)CCCC(C)=C1455.9Standard non polar33892256
Rhodinyl butyrateCCCC(=O)OCCC(C)CCCC(C)=C1524.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rhodinyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08ml-9710000000-efc0b051b6009d4a66742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rhodinyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Positive-QTOFsplash10-004i-5590000000-e8c0e2f16d2894e9db072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Positive-QTOFsplash10-059i-9400000000-3b78ded71e89659a957a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Positive-QTOFsplash10-0aou-9000000000-f4e3331f8cedf27194bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Negative-QTOFsplash10-00or-7390000000-5000a57d57f8913096d12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Negative-QTOFsplash10-00kr-9210000000-a4b2b7fe7d664735d4572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Negative-QTOFsplash10-00ko-9200000000-ad999a199d49148b81292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Negative-QTOFsplash10-002r-9150000000-14a29cdcc773cd6cae932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Negative-QTOFsplash10-000i-9100000000-8a81ee75687704f5fabb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Negative-QTOFsplash10-014i-9100000000-da19e0be010cfc058a152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Positive-QTOFsplash10-001r-9310000000-bcbf66e5aa63a38abed02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Positive-QTOFsplash10-000t-9100000000-b1c2e163f779ba2538682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Positive-QTOFsplash10-0006-9000000000-4e1d06cd816e49de6af82021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016190
KNApSAcK IDNot Available
Chemspider ID55045
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61093
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.