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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:54:19 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040377

Secondary Accession Numbers

HMDB40377

Metabolite Identification

Common Name

3-Pentadecenal

Description

3-Pentadecenal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Based on a literature review a small amount of articles have been published on 3-Pentadecenal.

Structure

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

HMDB0040377
     RDKit          3D
3-Pentadecenal
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.6657   -0.5326   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.1235   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -0.5188    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -0.2692    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    1.0629    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    1.9415    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    1.4563   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    1.0274   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -0.1334    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.3318    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.5791   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.7998    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -0.0269   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343   -0.2424    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -0.5079   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    0.1874   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    0.0444   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -0.2013   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -1.6313   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -0.6509   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    0.9845   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -0.1624    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.6475    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.7298    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -0.9695    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798    1.6833    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    1.0394    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    2.3778   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    2.9464    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    2.2423   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.6248   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    0.8286   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.8996    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -1.0994    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -0.1676    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.6057    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.1281    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.2831   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.4817   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.6349    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    0.8018   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511    0.7654    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -1.0264    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9440   -1.3783   -1.1247 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
M  END


  Mrv0541 05061311472D          

 16 15  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040377

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC\C=C\CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h12-13,15H,2-11,14H2,1H3/b13-12+

> <INCHI_KEY>
CLUQHDODXPPERO-OUKQBFOZSA-N

> <FORMULA>
C15H28O

> <MOLECULAR_WEIGHT>
224.3822

> <EXACT_MASS>
224.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35595500965977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-pentadec-3-enal

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.291476203666668

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.160797626807586

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0360197989945865

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
72.6738

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-pentadec-3-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040377
     RDKit          3D
3-Pentadecenal
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.6657   -0.5326   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.1235   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -0.5188    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -0.2692    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    1.0629    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    1.9415    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    1.4563   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    1.0274   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -0.1334    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.3318    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.5791   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.7998    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -0.0269   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343   -0.2424    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -0.5079   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    0.1874   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    0.0444   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -0.2013   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -1.6313   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -0.6509   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    0.9845   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -0.1624    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.6475    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.7298    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -0.9695    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798    1.6833    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    1.0394    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    2.3778   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    2.9464    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    2.2423   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.6248   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    0.8286   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.8996    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -1.0994    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -0.1676    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.6057    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.1281    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.2831   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.4817   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.6349    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    0.8018   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511    0.7654    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -1.0264    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9440   -1.3783   -1.1247 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.911   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      26.578   6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0040377
HETATM    1  C1  UNL     1       5.666  -0.533  -1.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.323  -0.124  -1.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.332  -0.519   0.355  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.147  -0.269   1.177  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.617   1.063   1.438  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.128   1.942   0.374  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.091   1.456  -0.534  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.235   1.027  -0.099  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.430  -0.133   0.771  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.895  -0.332   1.081  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.698  -0.579  -0.157  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.134  -0.800   0.212  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.097  -0.027  -0.244  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.534  -0.242   0.124  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.276  -0.508  -1.129  1.00  0.00           C  
HETATM   16  O1  UNL     1      -7.151   0.187  -2.102  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.764   0.044  -2.662  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.457  -0.201  -1.046  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.703  -1.631  -1.905  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.551  -0.651  -1.667  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.317   0.984  -1.261  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.283  -0.162   0.872  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.524  -1.648   0.348  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.351  -0.730   2.214  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.299  -0.970   0.833  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.480   1.683   1.942  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.892   1.039   2.285  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.964   2.378  -0.209  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.747   2.946   0.885  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.920   2.242  -1.355  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.569   0.625  -1.156  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.825   0.829  -1.053  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.801   1.900   0.357  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.148  -1.099   0.214  1.00  0.00           H  
HETATM   35  H19 UNL     1       0.085  -0.168   1.735  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.313   0.606   1.550  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.049  -1.128   1.844  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.670   0.283  -0.829  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.291  -1.482  -0.662  1.00  0.00           H  
HETATM   40  H24 UNL     1      -4.384  -1.635   0.887  1.00  0.00           H  
HETATM   41  H25 UNL     1      -4.826   0.802  -0.911  1.00  0.00           H  
HETATM   42  H26 UNL     1      -6.851   0.765   0.555  1.00  0.00           H  
HETATM   43  H27 UNL     1      -6.660  -1.026   0.872  1.00  0.00           H  
HETATM   44  H28 UNL     1      -7.944  -1.378  -1.125  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   42   43
CONECT   15   16   16   44
END

HMDB0040377
     RDKit          3D
3-Pentadecenal
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.6657   -0.5326   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.1235   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -0.5188    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -0.2692    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    1.0629    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    1.9415    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    1.4563   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    1.0274   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -0.1334    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.3318    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.5791   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.7998    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -0.0269   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343   -0.2424    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -0.5079   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    0.1874   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    0.0444   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -0.2013   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -1.6313   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -0.6509   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    0.9845   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -0.1624    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.6475    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.7298    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -0.9695    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798    1.6833    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    1.0394    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    2.3778   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    2.9464    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    2.2423   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.6248   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    0.8286   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.8996    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -1.0994    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -0.1676    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.6057    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.1281    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.2831   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.4817   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.6349    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    0.8018   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511    0.7654    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -1.0264    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9440   -1.3783   -1.1247 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₈O

Average Molecular Weight

224.3822

Monoisotopic Molecular Weight

224.214015518

IUPAC Name

(3E)-pentadec-3-enal

Traditional Name

(3E)-pentadec-3-enal

CAS Registry Number

140899-08-7

SMILES

CCCCCCCCCCC\C=C\CC=O

InChI Identifier

InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h12-13,15H,2-11,14H2,1H3/b13-12+

InChI Key

CLUQHDODXPPERO-OUKQBFOZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040377)
Cell membrane (HMDB: HMDB0040377)

Biofluid or Excreta

Urine (HMDB: HMDB0040377)

Cellular substructure

Extracellular (HMDB: HMDB0040377)
Membrane (HMDB: HMDB0040377)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040377)

Source

Endogenous

Endogenous (HMDB: HMDB0040377)

Plant

Plant (HMDB: HMDB0040377)

Animal

Animal (HMDB: HMDB0040377)

Exogenous

Food

Food (HMDB: HMDB0040377)

Tea

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040377)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040377)

Cellular process

Cell signaling (HMDB: HMDB0040377)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040377)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040377)

Nutrient

Nutrient (HMDB: HMDB0040377)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040377)

Emulsifier (HMDB: HMDB0040377)

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	0.24 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00013 g/L	ALOGPS
logP	6.56	ALOGPS
logP	5.29	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	16.16	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	72.67 m³·mol⁻¹	ChemAxon
Polarizability	30.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.667	31661259
DarkChem	[M-H]-	160.23	31661259
DeepCCS	[M+H]+	160.173	30932474
DeepCCS	[M-H]-	156.153	30932474
DeepCCS	[M-2H]-	193.918	30932474
DeepCCS	[M+Na]+	169.582	30932474
AllCCS	[M+H]+	161.7	32859911
AllCCS	[M+H-H2O]+	158.3	32859911
AllCCS	[M+NH4]+	164.9	32859911
AllCCS	[M+Na]+	165.8	32859911
AllCCS	[M-H]-	164.7	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	167.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Pentadecenal	CCCCCCCCCCC\C=C\CC=O	2064.8	Standard polar	33892256
3-Pentadecenal	CCCCCCCCCCC\C=C\CC=O	1681.2	Standard non polar	33892256
3-Pentadecenal	CCCCCCCCCCC\C=C\CC=O	1698.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Pentadecenal,1TMS,isomer #1	CCCCCCCCCCC/C=C/C=CO[Si](C)(C)C	1979.8	Semi standard non polar	33892256
3-Pentadecenal,1TMS,isomer #1	CCCCCCCCCCC/C=C/C=CO[Si](C)(C)C	1873.9	Standard non polar	33892256
3-Pentadecenal,1TBDMS,isomer #1	CCCCCCCCCCC/C=C/C=CO[Si](C)(C)C(C)(C)C	2216.7	Semi standard non polar	33892256
3-Pentadecenal,1TBDMS,isomer #1	CCCCCCCCCCC/C=C/C=CO[Si](C)(C)C(C)(C)C	2066.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pentadecenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0535-9600000000-e3609890d91ff159264d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pentadecenal 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 - 3-Pentadecenal 10V, Negative-QTOF	splash10-00di-0090000000-a63cfc5a61b40115d4d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 20V, Negative-QTOF	splash10-00di-1290000000-889e781a69f09c100e21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 40V, Negative-QTOF	splash10-0006-9100000000-ab174695e04b9f4e600e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 10V, Negative-QTOF	splash10-00di-0090000000-d3db97a570c8ea2b5dc5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 20V, Negative-QTOF	splash10-00di-0090000000-15d85c5945fd2e3dc8a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 40V, Negative-QTOF	splash10-00r6-9510000000-90b6a7f12ad3da142713	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 10V, Positive-QTOF	splash10-004i-0190000000-973e242821baa13809f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 20V, Positive-QTOF	splash10-0ar0-8950000000-1e8236ed8452822bdf73	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 40V, Positive-QTOF	splash10-052f-9500000000-19dafefaad99d4250b7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 10V, Positive-QTOF	splash10-001j-9300000000-d5155497e6ce26ace0e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 20V, Positive-QTOF	splash10-05o1-9100000000-73fa27ec1d3eb4a6cac6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecenal 40V, Positive-QTOF	splash10-05nf-9000000000-8e80f583679de9b28213	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020109

KNApSAcK ID

C00057056

Chemspider ID

30777486

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15138499

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1082671

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Pentadecenal (HMDB0040377)

MOL for HMDB0040377 (3-Pentadecenal)

3D MOL for HMDB0040377 (3-Pentadecenal)

3D SDF for HMDB0040377 (3-Pentadecenal)

3D-SDF for HMDB0040377 (3-Pentadecenal)

PDB for HMDB0040377 (3-Pentadecenal)

3D PDB for HMDB0040377 (3-Pentadecenal)

SMILES for HMDB0040377 (3-Pentadecenal)

INCHI for HMDB0040377 (3-Pentadecenal)

Structure for HMDB0040377 (3-Pentadecenal)

3D Structure for HMDB0040377 (3-Pentadecenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra