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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:04:14 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041388

Secondary Accession Numbers

HMDB41388

Metabolite Identification

Common Name

Valeracetate

Description

Valeracetate, also known as valeracetic acid, belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Valeracetate has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), red tea, herbal tea, fats and oils, and black tea. This could make valeracetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Valeracetate.

Structure

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

HMDB0041388
     RDKit          3D
Valeracetate
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.9615    1.9513   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    0.8412   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -0.2936   -1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    1.0446   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    0.3055   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.6623   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -1.8471   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -1.2224   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.5144   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -2.6810   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.1000    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.1578    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.0739    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.0998    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.9165   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    1.8921    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    2.5250    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    1.1292    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -0.2647   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.4035    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291    2.3595   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    1.5611   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    2.7465   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.9076   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.3304   -2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801   -2.0056   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.7648    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -2.8190   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -2.3591   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -3.4249   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -3.1087    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -3.1524    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -2.0798    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -0.6173    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442   -1.7093    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.3119    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.1984    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    2.0382    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.8770   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    2.7117   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    3.2302    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    1.8033    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    3.1429    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    1.0175    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    1.5908   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -1.0238    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -0.1840   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.4018    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 13  6  1  0
 20 15  1  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
M  END


  Mrv0541 02241210222D          

 20 22  0  0  0  0            999 V2000
   -0.8535   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -0.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -0.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -1.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  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
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041388

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C1CC1CCC2(C)OC1(C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3

> <INCHI_KEY>
DWBIYQVLFODAMM-UHFFFAOYSA-N

> <FORMULA>
C17H28O3

> <MOLECULAR_WEIGHT>
280.4024

> <EXACT_MASS>
280.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28455386005038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl}methyl acetate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.107057496333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.225425843788927

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
77.5247

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl}methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041388
     RDKit          3D
Valeracetate
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.9615    1.9513   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    0.8412   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -0.2936   -1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    1.0446   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    0.3055   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.6623   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -1.8471   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -1.2224   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.5144   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -2.6810   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.1000    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.1578    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.0739    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.0998    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.9165   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    1.8921    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    2.5250    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    1.1292    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -0.2647   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.4035    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291    2.3595   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    1.5611   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    2.7465   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.9076   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.3304   -2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801   -2.0056   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.7648    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -2.8190   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -2.3591   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -3.4249   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -3.1087    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -3.1524    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -2.0798    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -0.6173    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442   -1.7093    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.3119    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.1984    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    2.0382    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.8770   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    2.7117   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    3.2302    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    1.8033    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    3.1429    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    1.0175    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    1.5908   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -1.0238    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -0.1840   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.4018    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 13  6  1  0
 20 15  1  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.593  -2.894   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.593  -1.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.085  -1.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.587   0.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.085   1.719   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.593   2.054   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.768   1.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.768  -0.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.194  -0.881   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.117   0.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.194   1.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.949   2.894   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.097  -0.210   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.923   0.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.761   1.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.006  -0.629   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.432  -0.126   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.774  -2.474   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.774  -0.881   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.117  -0.126   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14    5   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   19                                                       
CONECT   18   19                                                            
CONECT   19   17   18   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0041388
HETATM    1  C1  UNL     1       4.962   1.951  -0.964  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.992   0.841  -1.289  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.473  -0.294  -1.336  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.686   1.045  -1.517  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.578   0.305  -1.812  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.080  -0.662  -0.784  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.063  -1.847  -0.727  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.156  -1.222  -1.142  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.996  -1.514  -0.104  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.873  -2.681  -0.626  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.327  -2.100   1.131  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.712  -1.158   1.609  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.975  -0.074   0.570  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.059   1.100   0.684  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.215   0.916  -0.032  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.306   1.892   0.341  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.093   2.525   1.685  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.611   1.129   0.258  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.198  -0.265  -0.222  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.848  -0.404   0.403  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.429   2.360  -1.865  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.736   1.561  -0.263  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.418   2.746  -0.414  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.766   0.908  -2.297  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.903  -0.330  -2.740  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.580  -2.006  -1.692  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.794  -1.765   0.071  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.465  -2.819  -0.630  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.480  -2.359  -1.483  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.125  -3.425  -1.002  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.468  -3.109   0.203  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.068  -3.152   1.057  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.152  -2.080   1.922  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.430  -0.617   2.535  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.644  -1.709   1.859  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.005   0.312   0.844  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.193   1.198   1.782  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.554   2.038   0.352  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.200   0.877  -1.118  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.366   2.712  -0.405  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.244   3.230   1.605  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.000   1.803   2.508  1.00  0.00           H  
HETATM   43  H23 UNL     1      -2.989   3.143   1.902  1.00  0.00           H  
HETATM   44  H24 UNL     1      -4.033   1.018   1.297  1.00  0.00           H  
HETATM   45  H25 UNL     1      -4.334   1.591  -0.436  1.00  0.00           H  
HETATM   46  H26 UNL     1      -3.911  -1.024   0.107  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.131  -0.184  -1.333  1.00  0.00           H  
HETATM   48  H28 UNL     1      -1.986  -0.402   1.506  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   24   25
CONECT    6    7    8   13
CONECT    7   26   27   28
CONECT    8    9
CONECT    9   10   11   20
CONECT   10   29   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36
CONECT   14   15   37   38
CONECT   15   16   20   39
CONECT   16   17   18   40
CONECT   17   41   42   43
CONECT   18   19   44   45
CONECT   19   20   46   47
CONECT   20   48
END

HMDB0041388
     RDKit          3D
Valeracetate
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.9615    1.9513   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    0.8412   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -0.2936   -1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    1.0446   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    0.3055   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.6623   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -1.8471   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -1.2224   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.5144   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -2.6810   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.1000    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.1578    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.0739    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.0998    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.9165   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    1.8921    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    2.5250    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    1.1292    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -0.2647   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.4035    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291    2.3595   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    1.5611   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    2.7465   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.9076   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.3304   -2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801   -2.0056   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.7648    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -2.8190   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -2.3591   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -3.4249   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -3.1087    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -3.1524    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -2.0798    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -0.6173    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442   -1.7093    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.3119    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.1984    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    2.0382    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.8770   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    2.7117   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    3.2302    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    1.8033    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    3.1429    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    1.0175    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    1.5908   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -1.0238    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -0.1840   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.4018    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 13  6  1  0
 20 15  1  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Valeracetic acid	Generator
{1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl}methyl acetic acid	HMDB

Chemical Formula

C₁₇H₂₈O₃

Average Molecular Weight

280.4024

Monoisotopic Molecular Weight

280.203844762

IUPAC Name

{1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl}methyl acetate

Traditional Name

{1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl}methyl acetate

CAS Registry Number

173693-49-7

SMILES

CC1CCC2C1CC1CCC2(C)OC1(C)COC(C)=O

InChI Identifier

InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3

InChI Key

DWBIYQVLFODAMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxane
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041388)

Source

Endogenous

Endogenous (HMDB: HMDB0041388)

Plant

Plant (HMDB: HMDB0041388)

Exogenous

Food

Food (HMDB: HMDB0041388)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0041388)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0041388)

Role

Biological role

Energy source (HMDB: HMDB0041388)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041388)

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	0.0022 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.11	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.52 m³·mol⁻¹	ChemAxon
Polarizability	32.28 Å³	ChemAxon
Number of Rings	3	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]+	166.87	31661259
DarkChem	[M-H]-	162.965	31661259
DeepCCS	[M+H]+	163.935	30932474
DeepCCS	[M-H]-	161.577	30932474
DeepCCS	[M-2H]-	194.807	30932474
DeepCCS	[M+Na]+	170.034	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	164.7	32859911
AllCCS	[M+NH4]+	170.9	32859911
AllCCS	[M+Na]+	171.7	32859911
AllCCS	[M-H]-	174.0	32859911
AllCCS	[M+Na-2H]-	174.3	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valeracetate	CC1CCC2C1CC1CCC2(C)OC1(C)COC(C)=O	2476.8	Standard polar	33892256
Valeracetate	CC1CCC2C1CC1CCC2(C)OC1(C)COC(C)=O	1847.9	Standard non polar	33892256
Valeracetate	CC1CCC2C1CC1CCC2(C)OC1(C)COC(C)=O	1917.0	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 - Valeracetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9370000000-109eb88777fc9e4d0a59	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeracetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeracetate 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 - Valeracetate 10V, Positive-QTOF	splash10-0089-0090000000-052e10bf86eca108cbe8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 20V, Positive-QTOF	splash10-00e9-1090000000-6c198e82a66c37fe8f75	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 40V, Positive-QTOF	splash10-0pc0-9410000000-59f42a54291f776c027a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 10V, Negative-QTOF	splash10-004i-5090000000-d40fee4138537537ba2d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 20V, Negative-QTOF	splash10-0a6r-9080000000-4d43124f14849b94c74d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 40V, Negative-QTOF	splash10-0a4l-9210000000-6eb25eead311ffa519a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 10V, Negative-QTOF	splash10-0a4i-0090000000-29a08ba2d25f3ec94ae5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 20V, Negative-QTOF	splash10-0a4i-9010000000-f68df9d21b9ff041306d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 40V, Negative-QTOF	splash10-0a4l-9050000000-347522f08e375ef35b17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 10V, Positive-QTOF	splash10-0089-0090000000-b00f216ebd1a566de5e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 20V, Positive-QTOF	splash10-0ab9-0090000000-3c692e301c4693b3b3ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeracetate 40V, Positive-QTOF	splash10-0a4i-9050000000-04c86d4c2d283739550a	2021-09-22	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

FDB021320

KNApSAcK ID

Not Available

Chemspider ID

35015171

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753132

PDB ID

Not Available

ChEBI ID

173999

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891981

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Valeracetate (HMDB0041388)

MOL for HMDB0041388 (Valeracetate)

3D MOL for HMDB0041388 (Valeracetate)

3D SDF for HMDB0041388 (Valeracetate)

3D-SDF for HMDB0041388 (Valeracetate)

PDB for HMDB0041388 (Valeracetate)

3D PDB for HMDB0041388 (Valeracetate)

SMILES for HMDB0041388 (Valeracetate)

INCHI for HMDB0041388 (Valeracetate)

Structure for HMDB0041388 (Valeracetate)

3D Structure for HMDB0041388 (Valeracetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra