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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:24:25 UTC

Update Date

2023-02-21 17:25:40 UTC

HMDB ID

HMDB0037164

Secondary Accession Numbers

HMDB37164

Metabolite Identification

Common Name

3-(Hydroxymethyl)-2-octanone

Description

3-(Hydroxymethyl)-2-octanone 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. Thus, 3-(hydroxymethyl)-2-octanone is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 3-(Hydroxymethyl)-2-octanone.

Structure

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

HMDB0037164
     RDKit          3D
3-(Hydroxymethyl)-2-octanone
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5608   -0.8787    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.5425   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.9395    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.0295   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    0.5223    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.2631   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.7026   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -2.2924   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    0.3734    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.7954   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -0.2322    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -1.0344    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.5562   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.0074    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.6489   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.2333    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    1.9552   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.8816    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0264   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    0.1282   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    1.5679   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.5785    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.2159   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2538   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.8534    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -3.2476   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    2.3931    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1502   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    1.8246   -0.5963 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
  6  9  1  0
  9 10  1  0
  9 11  2  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
  7 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END

HMDB0037164
     RDKit          3D
3-(Hydroxymethyl)-2-octanone
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5608   -0.8787    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.5425   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.9395    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.0295   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    0.5223    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.2631   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.7026   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -2.2924   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    0.3734    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.7954   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -0.2322    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -1.0344    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.5562   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.0074    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.6489   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.2333    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    1.9552   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.8816    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0264   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    0.1282   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    1.5679   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.5785    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.2159   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2538   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.8534    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -3.2476   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    2.3931    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1502   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    1.8246   -0.5963 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
  6  9  1  0
  9 10  1  0
  9 11  2  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
  7 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END

COMPND    HMDB0037164
HETATM    1  C1  UNL     1       3.561  -0.879   0.353  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.320   0.542  -0.134  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.918   0.939   0.238  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.881   0.029  -0.388  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.463   0.522   0.053  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.613  -0.263  -0.473  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.607  -1.703  -0.080  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.755  -2.292  -0.658  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.867   0.373   0.031  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.209   1.795  -0.295  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.667  -0.232   0.729  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.640  -1.034   0.566  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.193  -1.556  -0.443  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.015  -1.007   1.308  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.515   0.649  -1.219  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.006   1.233   0.395  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.722   1.955  -0.144  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.846   0.882   1.350  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.073  -1.026  -0.116  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.997   0.128  -1.496  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.568   1.568  -0.306  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.454   0.578   1.161  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.587  -0.216  -1.584  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.750  -2.254  -0.489  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.604  -1.853   1.019  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.603  -3.248  -0.863  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.030   2.393   0.602  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.631   2.150  -1.181  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.280   1.825  -0.596  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    9   23
CONECT    7    8   24   25
CONECT    8   26
CONECT    9   10   11   11
CONECT   10   27   28   29
END

HMDB0037164
     RDKit          3D
3-(Hydroxymethyl)-2-octanone
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5608   -0.8787    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.5425   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.9395    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.0295   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    0.5223    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.2631   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.7026   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -2.2924   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    0.3734    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.7954   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -0.2322    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -1.0344    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.5562   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.0074    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.6489   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.2333    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    1.9552   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.8816    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0264   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    0.1282   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    1.5679   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.5785    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.2159   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2538   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.8534    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -3.2476   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    2.3931    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1502   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    1.8246   -0.5963 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
  6  9  1  0
  9 10  1  0
  9 11  2  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
  7 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(Hydroxymethyl)octan-2-one	HMDB
3-Hydroxymethyl-2-octanone	HMDB
FEMA 3292	HMDB

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

3-(hydroxymethyl)octan-2-one

Traditional Name

3-(hydroxymethyl)octan-2-one

CAS Registry Number

59191-78-5

SMILES

CCCCCC(CO)C(C)=O

InChI Identifier

InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3

InChI Key

XLFYWCDNLLZTIW-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
Beta-hydroxy ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037164)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037164)

Source

Endogenous

Endogenous (HMDB: HMDB0037164)

Animal

Animal (HMDB: HMDB0037164)

Exogenous

Food

Food (HMDB: HMDB0037164)

Exogenous (HMDB: HMDB0037164)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037164)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037164)

Lipid metabolism pathway (HMDB: HMDB0037164)

Cellular process

Cell signaling (HMDB: HMDB0037164)

Biochemical process

Lipid transport (HMDB: HMDB0037164)

Role

Biological role

Energy source (HMDB: HMDB0037164)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037164)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037164)

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	2.99 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.85	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	15.32	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	45.57 m³·mol⁻¹	ChemAxon
Polarizability	19.1 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]+	138.622	31661259
DarkChem	[M-H]-	134.121	31661259
DeepCCS	[M+H]+	144.902	30932474
DeepCCS	[M-H]-	141.703	30932474
DeepCCS	[M-2H]-	179.048	30932474
DeepCCS	[M+Na]+	154.116	30932474
AllCCS	[M+H]+	139.1	32859911
AllCCS	[M+H-H2O]+	135.1	32859911
AllCCS	[M+NH4]+	142.8	32859911
AllCCS	[M+Na]+	143.8	32859911
AllCCS	[M-H]-	139.7	32859911
AllCCS	[M+Na-2H]-	141.7	32859911
AllCCS	[M+HCOO]-	144.0	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.	4.77 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3585 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1943.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	361.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	145.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	205.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	504.4 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	518.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1055.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	379.0 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	1233.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	318.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	334.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	289.0 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	22.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(Hydroxymethyl)-2-octanone	CCCCCC(CO)C(C)=O	1923.6	Standard polar	33892256
3-(Hydroxymethyl)-2-octanone	CCCCCC(CO)C(C)=O	1172.4	Standard non polar	33892256
3-(Hydroxymethyl)-2-octanone	CCCCCC(CO)C(C)=O	1267.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(Hydroxymethyl)-2-octanone,1TMS,isomer #1	CCCCCC(CO[Si](C)(C)C)C(C)=O	1308.1	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,1TMS,isomer #2	CCCCCC(CO)=C(C)O[Si](C)(C)C	1391.1	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,1TMS,isomer #3	C=C(O[Si](C)(C)C)C(CO)CCCCC	1336.1	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,2TMS,isomer #1	CCCCCC(CO[Si](C)(C)C)=C(C)O[Si](C)(C)C	1521.4	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,2TMS,isomer #1	CCCCCC(CO[Si](C)(C)C)=C(C)O[Si](C)(C)C	1506.7	Standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,2TMS,isomer #2	C=C(O[Si](C)(C)C)C(CCCCC)CO[Si](C)(C)C	1417.5	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,2TMS,isomer #2	C=C(O[Si](C)(C)C)C(CCCCC)CO[Si](C)(C)C	1476.0	Standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,1TBDMS,isomer #1	CCCCCC(CO[Si](C)(C)C(C)(C)C)C(C)=O	1524.5	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,1TBDMS,isomer #2	CCCCCC(CO)=C(C)O[Si](C)(C)C(C)(C)C	1633.2	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(CO)CCCCC	1568.9	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,2TBDMS,isomer #1	CCCCCC(CO[Si](C)(C)C(C)(C)C)=C(C)O[Si](C)(C)C(C)(C)C	1965.8	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,2TBDMS,isomer #1	CCCCCC(CO[Si](C)(C)C(C)(C)C)=C(C)O[Si](C)(C)C(C)(C)C	1882.5	Standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(CCCCC)CO[Si](C)(C)C(C)(C)C	1865.4	Semi standard non polar	33892256
3-(Hydroxymethyl)-2-octanone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(CCCCC)CO[Si](C)(C)C(C)(C)C	1873.4	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-(Hydroxymethyl)-2-octanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-41f3ddea2111722ba06e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Hydroxymethyl)-2-octanone GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9200000000-9ad1b85d99bda5089beb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Hydroxymethyl)-2-octanone 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-(Hydroxymethyl)-2-octanone 10V, Positive-QTOF	splash10-0a4l-1900000000-a62990a619b2bacb8c50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 20V, Positive-QTOF	splash10-0596-8900000000-8427ca890f98d6eee545	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 40V, Positive-QTOF	splash10-0avl-9000000000-6cdc599b077b87dc4a02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 10V, Negative-QTOF	splash10-0a4i-0900000000-611ddb65d0b3c21a201f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 20V, Negative-QTOF	splash10-0a70-2900000000-ca0aeb27cf659c2647cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 40V, Negative-QTOF	splash10-0bvl-9400000000-ec4daad779f7543162fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 10V, Positive-QTOF	splash10-0a4i-9100000000-cb5bc858d4aa124c6b1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 20V, Positive-QTOF	splash10-0abc-9000000000-a0e976897ae93f909e73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 40V, Positive-QTOF	splash10-0006-9000000000-3092f0bd117ca884a459	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 10V, Negative-QTOF	splash10-0a6r-0900000000-8e66b829d569d087cc0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 20V, Negative-QTOF	splash10-059i-0900000000-a92ad5215ce96a49444c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-octanone 40V, Negative-QTOF	splash10-0006-9000000000-ff980f83982956034f60	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

FDB016159

KNApSAcK ID

Not Available

Chemspider ID

55979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62148

PDB ID

Not Available

ChEBI ID

Not Available

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-(Hydroxymethyl)-2-octanone (HMDB0037164)

MOL for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

3D MOL for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

3D SDF for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

3D-SDF for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

PDB for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

3D PDB for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

SMILES for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

INCHI for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

Structure for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

3D Structure for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra