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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:23 UTC

Update Date

2023-02-21 17:19:34 UTC

HMDB ID

HMDB0030369

Secondary Accession Numbers

HMDB30369

Metabolite Identification

Common Name

3-Hydroxy-5Z-octenyl acetate

Description

3-Hydroxy-5Z-octenyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on 3-Hydroxy-5Z-octenyl acetate.

Structure

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

HMDB0030369
     RDKit          3D
3-Hydroxy-5Z-octenyl acetate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.3572   -0.6995   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    0.3558    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    1.3463    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.6534    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    1.0348    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.3399    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -0.6183   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    1.3532   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    0.6650   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    0.0314   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.6359   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.3445    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -0.6605   -2.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -1.6311    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375   -0.2955   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -0.8335   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.8489    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.1439    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    1.8601   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    2.4270   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.3073    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    1.8045    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.1783    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -1.2455   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.7358   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    2.2066    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.4033   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.1249   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.3330   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -1.5052    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342   -0.7281   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
M  END

HMDB0030369
     RDKit          3D
3-Hydroxy-5Z-octenyl acetate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.3572   -0.6995   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    0.3558    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    1.3463    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.6534    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    1.0348    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.3399    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -0.6183   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    1.3532   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    0.6650   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    0.0314   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.6359   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.3445    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -0.6605   -2.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -1.6311    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375   -0.2955   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -0.8335   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.8489    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.1439    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    1.8601   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    2.4270   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.3073    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    1.8045    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.1783    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -1.2455   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.7358   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    2.2066    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.4033   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.1249   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.3330   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -1.5052    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342   -0.7281   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  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      -8.415   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.081  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.080  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   13                                                       
CONECT    9    2   11   13                                                  
CONECT   10    6    7   12                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0030369
HETATM    1  C1  UNL     1      -4.357  -0.699  -0.053  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.828   0.356   0.934  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.109   1.346   0.117  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.827   1.653   0.237  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.926   1.035   1.224  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.199   0.340   0.473  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.393  -0.618  -0.345  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.969   1.353  -0.336  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.096   0.665  -1.082  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.992   0.031  -0.168  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.072  -0.636  -0.744  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.093  -1.345   0.064  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.221  -0.660  -2.003  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.574  -1.631   0.504  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.238  -0.296  -0.587  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.557  -0.833  -0.809  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.752   0.849   1.373  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.258  -0.144   1.701  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.713   1.860  -0.651  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.463   2.427  -0.463  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.378   0.307   1.889  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.441   1.805   1.878  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.889  -0.178   1.196  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.242  -1.246  -0.738  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.292   1.736  -1.153  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.284   2.207   0.258  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.671   1.403  -1.668  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.671  -0.125  -1.711  1.00  0.00           H  
HETATM   29  H16 UNL     1       5.288  -2.333  -0.415  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.802  -1.505   1.105  1.00  0.00           H  
HETATM   31  H18 UNL     1       6.034  -0.728  -0.029  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   29   30   31
END

HMDB0030369
     RDKit          3D
3-Hydroxy-5Z-octenyl acetate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.3572   -0.6995   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    0.3558    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    1.3463    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.6534    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    1.0348    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.3399    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -0.6183   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    1.3532   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    0.6650   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    0.0314   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.6359   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.3445    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -0.6605   -2.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -1.6311    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375   -0.2955   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -0.8335   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.8489    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.1439    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    1.8601   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    2.4270   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.3073    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    1.8045    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.1783    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -1.2455   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.7358   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    2.2066    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.4033   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.1249   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.3330   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -1.5052    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342   -0.7281   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-5Z-octenyl acetic acid	Generator
(5Z)-3-Hydroxyoct-5-en-1-yl acetic acid	Generator

Chemical Formula

C₁₀H₁₈O₃

Average Molecular Weight

186.2481

Monoisotopic Molecular Weight

186.125594442

IUPAC Name

(5Z)-3-hydroxyoct-5-en-1-yl acetate

Traditional Name

(5Z)-3-hydroxyoct-5-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC\C=C/CC(O)CCOC(C)=O

InChI Identifier

InChI=1S/C10H18O3/c1-3-4-5-6-10(12)7-8-13-9(2)11/h4-5,10,12H,3,6-8H2,1-2H3/b5-4-

InChI Key

WWZCBOHSNDHUER-PLNGDYQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030369)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030369)

Source

Endogenous

Endogenous (HMDB: HMDB0030369)

Plant

Plant (HMDB: HMDB0030369)

Animal

Animal (HMDB: HMDB0030369)

Exogenous

Food

Food (HMDB: HMDB0030369)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030369)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030369)

Lipid metabolism pathway (HMDB: HMDB0030369)

Cellular process

Cell signaling (HMDB: HMDB0030369)

Biochemical process

Lipid transport (HMDB: HMDB0030369)

Role

Biological role

Energy source (HMDB: HMDB0030369)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030369)

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	5.17 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	52.43 m³·mol⁻¹	ChemAxon
Polarizability	21.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	145.511	31661259
DarkChem	[M-H]-	142.423	31661259
DeepCCS	[M+H]+	146.103	30932474
DeepCCS	[M-H]-	142.416	30932474
DeepCCS	[M-2H]-	179.586	30932474
DeepCCS	[M+Na]+	155.112	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.7	32859911
AllCCS	[M+NH4]+	150.1	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	148.1	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-5Z-octenyl acetate	CC\C=C/CC(O)CCOC(C)=O	2137.7	Standard polar	33892256
3-Hydroxy-5Z-octenyl acetate	CC\C=C/CC(O)CCOC(C)=O	1343.8	Standard non polar	33892256
3-Hydroxy-5Z-octenyl acetate	CC\C=C/CC(O)CCOC(C)=O	1395.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-5Z-octenyl acetate,1TMS,isomer #1	CC/C=C\CC(CCOC(C)=O)O[Si](C)(C)C	1428.8	Semi standard non polar	33892256
3-Hydroxy-5Z-octenyl acetate,1TBDMS,isomer #1	CC/C=C\CC(CCOC(C)=O)O[Si](C)(C)C(C)(C)C	1652.5	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 - 3-Hydroxy-5Z-octenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9100000000-9ce729c5f0382ae5832d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-5Z-octenyl acetate GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9410000000-f6004b8c7af006659010	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 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-Hydroxy-5Z-octenyl acetate 10V, Positive-QTOF	splash10-014r-1900000000-a4c2ae2cf9f12021e762	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 20V, Positive-QTOF	splash10-05r9-6900000000-49d823628db662528e06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 40V, Positive-QTOF	splash10-05mo-9100000000-7c0562e96152dc9f4272	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 10V, Negative-QTOF	splash10-000l-5900000000-c30573be9e5d07e5bb5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-137a7452a43395982f09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-3aad74075fd7719ab5a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 10V, Negative-QTOF	splash10-0a4i-9200000000-14a09d960722da4b0957	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 20V, Negative-QTOF	splash10-0a4i-9200000000-90175810162c96ed1f6a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-176c46ae762bb14b4379	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 10V, Positive-QTOF	splash10-067j-9200000000-af4990fb59a6f55125ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 20V, Positive-QTOF	splash10-0159-9000000000-d8232df6255925065785	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-5Z-octenyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-9b5a48f36671a1c233e8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB002215

KNApSAcK ID

Not Available

Chemspider ID

35013186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92034372

PDB ID

Not Available

ChEBI ID

171977

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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-Hydroxy-5Z-octenyl acetate (HMDB0030369)

MOL for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

3D MOL for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

3D SDF for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

3D-SDF for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

PDB for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

3D PDB for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

SMILES for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

INCHI for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

Structure for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

3D Structure for HMDB0030369 (3-Hydroxy-5Z-octenyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra