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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 05:41:16 UTC

HMDB ID

HMDB0013809

Secondary Accession Numbers

HMDB13809

Metabolite Identification

Common Name

(E)-2-octenal

Description

(E)-2-octenal, also known as 2-octen-1-al or (2E)-oct-2-enal, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms (E)-2-octenal is a green tasting compound (E)-2-octenal is found, on average, in the highest concentration within black walnuts (Juglans nigra) (E)-2-octenal has also been detected, but not quantified in, burdocks (Arctium lappa). This could make (e)-2-octenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2-octenal.

Structure

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

16900
  Mrv1652303102016532D          

 23 22  0  0  0  0            999 V2000
    1.6501    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223    0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    0.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    0.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  3  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013809

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3

> <INCHI_KEY>
LVBXEMGDVWVTGY-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.652047891264008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-2-enal

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.539240695

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.4435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octenal

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 16900                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0       3.080   0.862   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.083   0.862   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.749   0.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.417   0.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.416   0.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.751   0.862   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.082   0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748   0.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   0.092   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      11.697   1.594   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0      10.469   1.594   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       9.136  -0.639   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      10.363  -0.639   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      11.803  -0.639   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      13.031  -0.639   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       9.029   1.594   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       7.802   1.594   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      14.228   0.036   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      14.578   1.340   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      13.273   1.689   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.082  -0.862   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       5.748   1.817   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.414  -0.862   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    3    4   10   11                                             
CONECT    3    2    5   12   13                                             
CONECT    4    2    6   14   15                                             
CONECT    5    3    7   16   17                                             
CONECT    6    4   18   19   20                                             
CONECT    7    5    8   21                                                  
CONECT    8    7    9   22                                                  
CONECT    9    1    8   23                                                  
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Octen-1-al	ChEBI
2-Octenal	ChEBI
Oct-2-en-1-al	ChEBI
(2E)-Oct-2-enal	HMDB
(e)-2-Octen-1-al	HMDB
(e)-Oct-2-enal	HMDB
2-(e)-Octenal	HMDB
2-trans-Octenal	HMDB
Oct-(e)-2-enal	HMDB
Oct-2(e)-enal	HMDB
Octene-1-oxide	HMDB
trans-2-Octen-1-al	HMDB
trans-2-Octenal	HMDB
trans-Oct-2-enal	HMDB
trans-Octen-2-al	HMDB
2-Octenal, (e)-isomer	HMDB
2-Octenal, (Z)-isomer	HMDB

Chemical Formula

C₈H₁₄O

Average Molecular Weight

126.1962

Monoisotopic Molecular Weight

126.10446507

IUPAC Name

oct-2-enal

Traditional Name

2-octenal

CAS Registry Number

2548-87-0

SMILES

[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3

InChI Key

LVBXEMGDVWVTGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

enal (CHEBI:61725 )
monounsaturated fatty acid aldehyde (CHEBI:61725 )
a small molecule (CPD-13323 )

Ontology

Physiological effect

Organoleptic effect

Odor

Green

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0013809)
Cell membrane (HMDB: HMDB0013809)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0013809)
Urine (HMDB: HMDB0013809)

Source

Endogenous

Endogenous (HMDB: HMDB0013809)

Burdock (FooDB: FOOD00017)

Nut

Black walnut (FooDB: FOOD00093)

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	84.00 to 86.00 °C. @ 19.00 mm Hg	The Good Scents Company Information System
Water Solubility	612.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.809 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.54	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.2	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	5	ChemAxon
Refractivity	40.44 m³·mol⁻¹	ChemAxon
Polarizability	15.65 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]+	129.901	31661259
DarkChem	[M-H]-	126.179	31661259
DeepCCS	[M+H]+	138.388	30932474
DeepCCS	[M-H]-	136.492	30932474
DeepCCS	[M-2H]-	169.943	30932474
DeepCCS	[M+Na]+	144.23	30932474
AllCCS	[M+H]+	131.2	32859911
AllCCS	[M+H-H2O]+	127.0	32859911
AllCCS	[M+NH4]+	135.1	32859911
AllCCS	[M+Na]+	136.3	32859911
AllCCS	[M-H]-	134.7	32859911
AllCCS	[M+Na-2H]-	137.3	32859911
AllCCS	[M+HCOO]-	140.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.12 minutes	32390414
Predicted by Siyang on May 30, 2022	16.4261 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2098.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	539.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	405.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	710.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	688.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	174.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1426.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	470.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1444.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	531.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	643.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	572.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	26.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-octenal	[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	1560.6	Standard polar	33892256
(E)-2-octenal	[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	1028.3	Standard non polar	33892256
(E)-2-octenal	[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	1045.6	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)-2-octenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9000000000-e3aee66f8b30ba754b49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-octenal 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)-2-octenal 10V, Positive-QTOF	splash10-004i-2900000000-90369d80f90b49483095	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Positive-QTOF	splash10-056r-9700000000-cff7c8fbd5b50e5e3247	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Positive-QTOF	splash10-052f-9000000000-2683c96c0442812272d6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Negative-QTOF	splash10-004i-0900000000-103526bc6f30f2b245fd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Negative-QTOF	splash10-004i-2900000000-e18bb5ca1350b17b698f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Negative-QTOF	splash10-0006-9100000000-0faef9b6735e39b917e6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Positive-QTOF	splash10-0a59-9000000000-3396fa5220de0e2939d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Positive-QTOF	splash10-0a4l-9000000000-2635f56b442a7f92f08d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Positive-QTOF	splash10-052f-9000000000-d9f88be14d74c695b386	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Negative-QTOF	splash10-004i-0900000000-b08da4d2091aa16d3bd8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Negative-QTOF	splash10-0005-9100000000-bca2dcaa4070e3100f20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Negative-QTOF	splash10-0gb9-9000000000-bf01fbc2316de3c79c96	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19167006	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20055983	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Normal	21386183	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zhang, S., Liu, L...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative Colitis	17314143	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004121

KNApSAcK ID

C00029316

Chemspider ID

16014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16900

PDB ID

Not Available

ChEBI ID

61725

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1452211

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Chikazawa M, Otaki N, Shibata T, Miyashita H, Kawai Y, Maruyama S, Toyokuni S, Kitaura Y, Matsuda T, Uchida K: Multispecificity of immunoglobulin M antibodies raised against advanced glycation end products: involvement of electronegative potential of antigens. J Biol Chem. 2013 May 10;288(19):13204-14. doi: 10.1074/jbc.M113.452177. Epub 2013 Mar 29. [PubMed:23543734 ]

Showing metabocard for (E)-2-octenal (HMDB0013809)

MOL for HMDB0013809 ((E)-2-octenal)

3D MOL for HMDB0013809 ((E)-2-octenal)

3D SDF for HMDB0013809 ((E)-2-octenal)

3D-SDF for HMDB0013809 ((E)-2-octenal)

PDB for HMDB0013809 ((E)-2-octenal)

3D PDB for HMDB0013809 ((E)-2-octenal)

SMILES for HMDB0013809 ((E)-2-octenal)

INCHI for HMDB0013809 ((E)-2-octenal)

Structure for HMDB0013809 ((E)-2-octenal)

3D Structure for HMDB0013809 ((E)-2-octenal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra