Hmdb loader

Showing metabocard for Citronellyl formate (HMDB0033371)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:05:14 UTC
Update Date2023-02-21 17:23:16 UTC
HMDB IDHMDB0033371
Secondary Accession Numbers
  • HMDB33371
Metabolite Identification
Common NameCitronellyl formate
DescriptionCitronellyl formate 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 Citronellyl formate.
Structure
Data?1677000196
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033371 (Citronellyl formate)


  Mrv0541 05061307052D          

 13 12  0  0  0  0            999 V2000
   -4.3164   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033371 (Citronellyl formate)

HMDB0033371
     RDKit          3D
Citronellyl formate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8238   -0.7363   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    0.0938   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    1.4612   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -0.3771    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.3203    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -0.2887    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.4215    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -1.3455   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -0.9090   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.2442    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    1.0262    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    2.2334    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    2.3888    0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -1.7814   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -0.3487   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.6943   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    2.2196   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.5702   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    1.6890   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -1.3943    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.4184    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.4345    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    0.3409    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -1.3264    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    0.5839   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -0.8205   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.0284   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.9914   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -2.0189    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.9917   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.8787    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.2743    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    3.0912   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
M  END
Download

3D SDF for HMDB0033371 (Citronellyl formate)


  Mrv0541 05061307052D          

 13 12  0  0  0  0            999 V2000
   -4.3164   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033371

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCOC=O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3

> <INCHI_KEY>
DZNVIZQPWLDQHI-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.23614076801889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloct-6-en-1-yl formate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.144482019666666

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816485776592752

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.14710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citronellyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033371 (Citronellyl formate)

HMDB0033371
     RDKit          3D
Citronellyl formate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8238   -0.7363   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    0.0938   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    1.4612   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -0.3771    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.3203    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -0.2887    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.4215    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -1.3455   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -0.9090   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.2442    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    1.0262    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    2.2334    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    2.3888    0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -1.7814   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -0.3487   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.6943   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    2.2196   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.5702   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    1.6890   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -1.3943    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.4184    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.4345    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    0.3409    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -1.3264    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    0.5839   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -0.8205   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.0284   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.9914   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -2.0189    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.9917   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.8787    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.2743    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    3.0912   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
M  END
Download

PDB for HMDB0033371 (Citronellyl formate)

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      -8.057  -0.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -0.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.723  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.724  -1.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.946  -3.231   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8   11                                                       
CONECT    8    7   13                                                       
CONECT    9   12   13                                                       
CONECT   10    1    2    5                                                  
CONECT   11    3    6    7                                                  
CONECT   12    9                                                            
CONECT   13    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0033371 (Citronellyl formate)

COMPND    HMDB0033371
HETATM    1  C1  UNL     1      -3.824  -0.736  -0.895  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.751   0.094  -0.296  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.545   1.461  -0.846  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.022  -0.377   0.680  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.934   0.320   1.367  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.426  -0.289   1.343  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.023  -0.421   0.006  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.190  -1.345  -0.894  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.403  -0.909  -0.067  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.541  -0.244   0.545  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.899   1.026   0.151  1.00  0.00           O  
HETATM   12  C11 UNL     1       3.329   2.233   0.240  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.235   2.389   0.786  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.808  -1.781  -0.532  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.848  -0.349  -0.622  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.738  -0.694  -2.004  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.714   2.220  -0.051  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.505   1.570  -1.264  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.231   1.689  -1.665  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.251  -1.394   1.045  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.890   1.418   1.057  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.312   0.434   2.441  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.055   0.341   2.030  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.410  -1.326   1.814  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.890   0.584  -0.513  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.447  -0.821  -1.596  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.900  -2.028  -1.445  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.429  -1.991  -0.248  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.421  -2.019   0.213  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.640  -0.992  -1.186  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.471  -0.879   0.328  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.542  -0.274   1.677  1.00  0.00           H  
HETATM   33  H20 UNL     1       3.872   3.091  -0.193  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    4
CONECT    3   17   18   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12
CONECT   12   13   13   33
END
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SMILES for HMDB0033371 (Citronellyl formate)

CC(CCOC=O)CCC=C(C)C
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INCHI for HMDB0033371 (Citronellyl formate)

InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Citronellyl formic acidGenerator
(+)-3,7-Dimethyloct-6-enyl formateHMDB
(-)-3,7-Dimethyloct-6-enyl formateHMDB
(1)-3,7-Dimethyloct-6-enyl formateHMDB
2, 6-Dimethyl-2-octen-8-yl formateHMDB
2,6-Dimethyl-2-octen-8-yl formateHMDB
3,7-Dimethyl-6-octen-1-yl formateHMDB
3,7-Dimethyl-6-octen-1-yl methanoateHMDB
3,7-Dimethyl-6-octenyl formateHMDB
6-Octen-1-ol, 3,7-dimethyl-, 1-formateHMDB
6-Octen-1-ol, 3,7-dimethyl-, formateHMDB
Citronellol formateHMDB
Citronellol formate (6ci)HMDB
Citronellyl methanoateHMDB
Citronelyl formateHMDB
FEMA 2314HMDB
Formic acid, 3,7-dimethyl-6-octen-1-yl esterHMDB
Formic acid, citronellyl esterHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name3,7-dimethyloct-6-en-1-yl formate
Traditional Namecitronellyl formate
CAS Registry Number105-85-1
SMILES
CC(CCOC=O)CCC=C(C)C
InChI Identifier
InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
InChI KeyDZNVIZQPWLDQHI-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
  • Monoterpenoid
  • Acyclic monoterpenoid
  • 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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point235.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility19.61 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.800The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.86ALOGPS
logP3.14ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.15 m³·mol⁻¹ChemAxon
Polarizability22.24 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]+144.89931661259
DarkChem[M-H]-140.26331661259
DeepCCS[M+H]+143.13430932474
DeepCCS[M-H]-140.39930932474
DeepCCS[M-2H]-176.68730932474
DeepCCS[M+Na]+152.20430932474
AllCCS[M+H]+146.032859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+149.532859911
AllCCS[M+Na]+150.532859911
AllCCS[M-H]-147.532859911
AllCCS[M+Na-2H]-149.132859911
AllCCS[M+HCOO]-150.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Citronellyl formateCC(CCOC=O)CCC=C(C)C1582.9Standard polar33892256
Citronellyl formateCC(CCOC=O)CCC=C(C)C1244.0Standard non polar33892256
Citronellyl formateCC(CCOC=O)CCC=C(C)C1327.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Citronellyl formate EI-B (Non-derivatized)splash10-014i-9100000000-716f863fe49bf99429d82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Citronellyl formate EI-B (Non-derivatized)splash10-00lr-9100000000-62cabec8ecf5956214be2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Citronellyl formate EI-B (Non-derivatized)splash10-014i-9100000000-716f863fe49bf99429d82018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Citronellyl formate EI-B (Non-derivatized)splash10-00lr-9100000000-62cabec8ecf5956214be2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citronellyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-067l-9400000000-77d836f97f08fb4c47762017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citronellyl formate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citronellyl formate 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 - Citronellyl formate 10V, Positive-QTOFsplash10-000i-1900000000-8f1a33518143ec5cf5a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 20V, Positive-QTOFsplash10-000i-8900000000-d85cb2976e510935416f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 40V, Positive-QTOFsplash10-066r-9100000000-880577b40eb349d5b9462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 10V, Negative-QTOFsplash10-001i-1900000000-4137d9bcef8e50645e752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 20V, Negative-QTOFsplash10-001l-7900000000-6458a8d8fbf5940091ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 40V, Negative-QTOFsplash10-0006-9300000000-48ea1dc5cad87035e9912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 10V, Negative-QTOFsplash10-053r-2900000000-9ef1292fc21e650680932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 20V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 40V, Negative-QTOFsplash10-0006-9000000000-20647fba0207a01d78822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 10V, Positive-QTOFsplash10-001i-9500000000-9c1e960dd6d4a64a24f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 20V, Positive-QTOFsplash10-00lr-9000000000-0daad7e74fbe5b09ed382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl formate 40V, Positive-QTOFsplash10-067l-9000000000-5c73ec0697fcfdc5222d2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB011401
KNApSAcK IDC00035565
Chemspider ID7490
KEGG Compound IDC12295
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7778
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017871
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.