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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-05-18 15:59:03 UTC

Update Date

2021-10-13 05:41:17 UTC

HMDB ID

HMDB0013810

Secondary Accession Numbers

HMDB13810

Metabolite Identification

Common Name

(E)-3-decen-1-ol

Description

(E)-3-decen-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on (E)-3-decen-1-ol.

Structure

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

82556
  Mrv1652304062013012D          

 31 30  0  0  0  0            999 V2000
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1370   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813   -0.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  3  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END

HMDB0013810
     RDKit          3D
(E)-3-decen-1-ol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.1539    0.3349   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -0.9771    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.7865    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.2605    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.2009   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.8559   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    1.1027   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    0.9025   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    1.1248    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -0.2268    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.1148    0.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    0.9803   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    0.7851    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    0.1349   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -1.7521    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.4072   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -0.4817    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.7530    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    1.2251    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    0.5133    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.2348   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.1833   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    1.7947   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.5352   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.4493    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    0.5521   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.5016    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.8731   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -0.5562   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -0.1596    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.7984    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 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
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

82556
  Mrv1652304062013012D          

 31 30  0  0  0  0            999 V2000
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1370   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813   -0.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  3  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013810

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3

> <INCHI_KEY>
MTIJDFJGPCJFKE-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.723242684960688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dec-3-en-1-ol

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.110812279333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791790765506846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.015070719167305

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.8575

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dec-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0013810
     RDKit          3D
(E)-3-decen-1-ol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.1539    0.3349   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -0.9771    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.7865    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.2605    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.2009   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.8559   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    1.1027   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    0.9025   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    1.1248    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -0.2268    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.1148    0.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    0.9803   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    0.7851    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    0.1349   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -1.7521    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.4072   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -0.4817    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.7530    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    1.2251    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    0.5133    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.2348   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.1833   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    1.7947   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.5352   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.4493    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    0.5521   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.5016    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.8731   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -0.5562   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -0.1596    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.7984    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 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
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 82556                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       3.907  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.242   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.908  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.575  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.575   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.909   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.241  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.243  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.907   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.240   0.385   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      12.628   1.116   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      13.855   1.116   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      11.294  -1.116   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      12.522  -1.116   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      13.962  -1.116   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      15.189  -1.116   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      11.188   1.116   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.961   1.116   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      16.523   1.116   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      15.295   1.116   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       9.241  -1.340   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      16.765  -1.212   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      18.069  -0.862   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      17.720   0.442   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.907   1.340   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.187  -1.116   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.960  -1.116   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.854   1.116   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.627   1.116   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.080   0.092   0.000  0.00  0.00           H+0
CONECT    1   11   31                                                       
CONECT    2    3    4   12   13                                             
CONECT    3    2    5   14   15                                             
CONECT    4    2    6   16   17                                             
CONECT    5    3    7   18   19                                             
CONECT    6    4    8   20   21                                             
CONECT    7    5    9   22                                                  
CONECT    8    6   23   24   25                                             
CONECT    9    7   10   26                                                  
CONECT   10    9   11   27   28                                             
CONECT   11    1   10   29   30                                             
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    4                                                            
CONECT   18    5                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   11                                                            
CONECT   31    1                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0013810
HETATM    1  C1  UNL     1      -4.154   0.335  -0.044  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.417  -0.977   0.153  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.295  -0.787   1.136  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.349   0.260   0.612  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.792  -0.201  -0.710  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.170   0.856  -1.217  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.294   1.103  -0.311  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.532   0.903  -0.734  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.739   1.125   0.111  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.454  -0.227   0.192  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.557  -1.115   0.772  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.558   0.980  -0.719  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.294   0.785   0.950  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.126   0.135  -0.560  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.093  -1.752   0.585  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.068  -1.407  -0.801  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.664  -0.482   2.131  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.723  -1.753   1.202  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.881   1.225   0.421  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.550   0.513   1.338  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.605  -0.235  -1.478  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.285  -1.183  -0.656  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.416   1.795  -1.300  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.552   0.535  -2.201  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.191   1.449   0.718  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.736   0.552  -1.759  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.491   1.502   1.110  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.362   1.873  -0.414  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.558  -0.556  -0.881  1.00  0.00           H  
HETATM   30  H19 UNL     1       5.415  -0.160   0.706  1.00  0.00           H  
HETATM   31  H20 UNL     1       3.218  -0.798   1.649  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8   25
CONECT    8    9   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31
END

HMDB0013810
     RDKit          3D
(E)-3-decen-1-ol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.1539    0.3349   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -0.9771    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.7865    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.2605    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.2009   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.8559   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    1.1027   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    0.9025   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    1.1248    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -0.2268    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.1148    0.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    0.9803   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    0.7851    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    0.1349   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -1.7521    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.4072   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -0.4817    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.7530    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    1.2251    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    0.5133    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.2348   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.1833   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    1.7947   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.5352   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.4493    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    0.5521   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.5016    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.8731   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -0.5562   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -0.1596    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.7984    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 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
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3E)-3-Decen-1-ol	HMDB
(e)-3-Decenol	HMDB
trans-3-Decen-1-ol	HMDB

Chemical Formula

C₁₀H₂₀O

Average Molecular Weight

156.2652

Monoisotopic Molecular Weight

156.151415262

IUPAC Name

dec-3-en-1-ol

Traditional Name

dec-3-en-1-ol

CAS Registry Number

10339-60-3

SMILES

[H]OC([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3

InChI Key

MTIJDFJGPCJFKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0013810)

Cellular substructure

Membrane (HMDB: HMDB0013810)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	230.14 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	204.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.735 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.11	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	16.79	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.86 m³·mol⁻¹	ChemAxon
Polarizability	20.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	138.423	31661259
DarkChem	[M-H]-	137.344	31661259
DeepCCS	[M+H]+	146.038	30932474
DeepCCS	[M-H]-	144.233	30932474
DeepCCS	[M-2H]-	178.322	30932474
DeepCCS	[M+Na]+	152.166	30932474
AllCCS	[M+H]+	139.8	32859911
AllCCS	[M+H-H2O]+	135.8	32859911
AllCCS	[M+NH4]+	143.5	32859911
AllCCS	[M+Na]+	144.6	32859911
AllCCS	[M-H]-	143.9	32859911
AllCCS	[M+Na-2H]-	145.9	32859911
AllCCS	[M+HCOO]-	148.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-3-decen-1-ol	[H]OC([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	1741.4	Standard polar	33892256
(E)-3-decen-1-ol	[H]OC([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	1214.9	Standard non polar	33892256
(E)-3-decen-1-ol	[H]OC([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	1191.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-3-decen-1-ol,1TMS,isomer #1	CCCCCCC=CCCO[Si](C)(C)C	1368.4	Semi standard non polar	33892256
(E)-3-decen-1-ol,1TBDMS,isomer #1	CCCCCCC=CCCO[Si](C)(C)C(C)(C)C	1579.5	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 - (E)-3-decen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05xu-9100000000-3591ad09fe2f6e0348a8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-decen-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9400000000-3690bb72446a5ba69043	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-decen-1-ol 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 - (E)-3-decen-1-ol 10V, Positive-QTOF	splash10-052r-0900000000-86c42441536306da33d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 20V, Positive-QTOF	splash10-000i-6900000000-e560e1a2dd35e2ac8980	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 40V, Positive-QTOF	splash10-052o-9000000000-82458d62ec60b9210826	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 10V, Negative-QTOF	splash10-0a4i-0900000000-1058dfb6bfdecee66e5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 20V, Negative-QTOF	splash10-0a4i-0900000000-035e82a0c6c32cf9ce55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 40V, Negative-QTOF	splash10-002p-9500000000-e7770ecbffe4d7212bc3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 10V, Positive-QTOF	splash10-0ac3-9000000000-9c3ca95ae199034ed54d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 20V, Positive-QTOF	splash10-0aou-9000000000-b0d1994700e130ab08c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 40V, Positive-QTOF	splash10-052g-9000000000-f9eb4400fc885baccde9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 10V, Negative-QTOF	splash10-0a4i-0900000000-f6034c6a8245c68a37ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 20V, Negative-QTOF	splash10-0a4r-0900000000-02387d69e9b4ed61d92b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-decen-1-ol 40V, Negative-QTOF	splash10-0gb9-9300000000-2bdbbcaa8e30a5c8af0a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zhang, S., Liu, L...	details

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

FDB111647

KNApSAcK ID

Not Available

Chemspider ID

23254212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

82556

PDB ID

Not Available

ChEBI ID

89175

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1419971

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (E)-3-decen-1-ol (HMDB0013810)

MOL for HMDB0013810 ((E)-3-decen-1-ol)

3D MOL for HMDB0013810 ((E)-3-decen-1-ol)

3D SDF for HMDB0013810 ((E)-3-decen-1-ol)

3D-SDF for HMDB0013810 ((E)-3-decen-1-ol)

PDB for HMDB0013810 ((E)-3-decen-1-ol)

3D PDB for HMDB0013810 ((E)-3-decen-1-ol)

SMILES for HMDB0013810 ((E)-3-decen-1-ol)

INCHI for HMDB0013810 ((E)-3-decen-1-ol)

Structure for HMDB0013810 ((E)-3-decen-1-ol)

3D Structure for HMDB0013810 ((E)-3-decen-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra