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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:23:19 UTC

Update Date

2023-02-21 17:25:37 UTC

HMDB ID

HMDB0037143

Secondary Accession Numbers

HMDB37143

Metabolite Identification

Common Name

1-Hydroxy-3-nonanone

Description

1-Hydroxy-3-nonanone 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, 1-hydroxy-3-nonanone is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1-Hydroxy-3-nonanone.

Structure

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

HMDB0037143
     RDKit          3D
1-Hydroxy-3-nonanone
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.8903    1.2655   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.0193   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -1.2101   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -1.3336    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -1.2985    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -0.0749   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.3587   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -1.1381   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    0.2602    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    1.4695   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    1.1356   -1.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.9662    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    1.8995   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.8735   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -0.0666   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    0.0888   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -2.1285   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -1.2923    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.6199    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -2.3729    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.4936    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -2.2268   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.7943    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.0884   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -0.4951    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    0.4757    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    2.3087   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.7935    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    1.6709   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

HMDB0037143
     RDKit          3D
1-Hydroxy-3-nonanone
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.8903    1.2655   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.0193   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -1.2101   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -1.3336    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -1.2985    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -0.0749   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.3587   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -1.1381   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    0.2602    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    1.4695   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    1.1356   -1.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.9662    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    1.8995   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.8735   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -0.0666   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    0.0888   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -2.1285   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -1.2923    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.6199    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -2.3729    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.4936    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -2.2268   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.7943    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.0884   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -0.4951    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    0.4757    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    2.3087   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.7935    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    1.6709   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0037143
HETATM    1  C1  UNL     1       2.890   1.265  -0.206  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.719   0.019  -1.052  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.645  -1.210  -0.229  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.611  -1.334   0.815  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.175  -1.298   0.477  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.402  -0.075  -0.134  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.887  -0.359  -0.294  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.178  -1.138  -1.173  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.913   0.260   0.549  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.569   1.470  -0.090  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.195   1.136  -1.289  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.026   0.966   0.878  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.961   1.899  -0.212  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.758   1.874  -0.458  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.759  -0.067  -1.580  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.006   0.089  -1.861  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.680  -2.129  -0.902  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.669  -1.292   0.284  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.830  -0.620   1.675  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.772  -2.373   1.289  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.441  -1.494   1.423  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.076  -2.227  -0.131  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.247   0.794   0.524  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.051   0.088  -1.161  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.746  -0.495   0.661  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.550   0.476   1.568  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.864   2.309  -0.244  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.355   1.794   0.626  1.00  0.00           H  
HETATM   29  H18 UNL     1      -5.029   1.671  -1.357  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8    9
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   29
END

HMDB0037143
     RDKit          3D
1-Hydroxy-3-nonanone
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.8903    1.2655   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.0193   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -1.2101   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -1.3336    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -1.2985    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -0.0749   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.3587   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -1.1381   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    0.2602    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    1.4695   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    1.1356   -1.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.9662    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    1.8995   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.8735   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -0.0666   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    0.0888   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -2.1285   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -1.2923    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.6199    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -2.3729    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.4936    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -2.2268   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.7943    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.0884   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -0.4951    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    0.4757    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    2.3087   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.7935    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    1.6709   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Hydroxynonan-3-one	HMDB
2-Heptanoyl-1-ethanol	HMDB
3-Nonanon-1-ol	HMDB

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

1-hydroxynonan-3-one

Traditional Name

1-hydroxynonan-3-one

CAS Registry Number

67801-46-1

SMILES

CCCCCCC(=O)CCO

InChI Identifier

InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3

InChI Key

KCTDZLVBGWXNSQ-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037143)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037143)

Source

Endogenous

Endogenous (HMDB: HMDB0037143)

Animal

Animal (HMDB: HMDB0037143)

Exogenous

Food

Food (HMDB: HMDB0037143)

Exogenous (HMDB: HMDB0037143)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037143)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037143)

Lipid metabolism pathway (HMDB: HMDB0037143)

Cellular process

Cell signaling (HMDB: HMDB0037143)

Biochemical process

Lipid transport (HMDB: HMDB0037143)

Role

Biological role

Energy source (HMDB: HMDB0037143)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037143)

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	2.56 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	15.79	ChemAxon
pKa (Strongest Basic)	-2.4	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	7	ChemAxon
Refractivity	45.63 m³·mol⁻¹	ChemAxon
Polarizability	19.34 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]+	138.17	31661259
DarkChem	[M-H]-	136.23	31661259
DeepCCS	[M+H]+	140.95	30932474
DeepCCS	[M-H]-	137.628	30932474
DeepCCS	[M-2H]-	175.002	30932474
DeepCCS	[M+Na]+	150.226	30932474
AllCCS	[M+H]+	139.2	32859911
AllCCS	[M+H-H2O]+	135.3	32859911
AllCCS	[M+NH4]+	142.9	32859911
AllCCS	[M+Na]+	144.0	32859911
AllCCS	[M-H]-	140.7	32859911
AllCCS	[M+Na-2H]-	142.7	32859911
AllCCS	[M+HCOO]-	144.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3-nonanone	CCCCCCC(=O)CCO	1903.9	Standard polar	33892256
1-Hydroxy-3-nonanone	CCCCCCC(=O)CCO	1220.7	Standard non polar	33892256
1-Hydroxy-3-nonanone	CCCCCCC(=O)CCO	1309.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3-nonanone,1TMS,isomer #1	CCCCCCC(=O)CCO[Si](C)(C)C	1415.7	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,1TMS,isomer #2	CCCCCCC(=CCO)O[Si](C)(C)C	1448.4	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,1TMS,isomer #3	CCCCCC=C(CCO)O[Si](C)(C)C	1468.3	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,2TMS,isomer #1	CCCCCCC(=CCO[Si](C)(C)C)O[Si](C)(C)C	1584.2	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,2TMS,isomer #1	CCCCCCC(=CCO[Si](C)(C)C)O[Si](C)(C)C	1568.8	Standard non polar	33892256
1-Hydroxy-3-nonanone,2TMS,isomer #2	CCCCCC=C(CCO[Si](C)(C)C)O[Si](C)(C)C	1560.1	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,2TMS,isomer #2	CCCCCC=C(CCO[Si](C)(C)C)O[Si](C)(C)C	1579.6	Standard non polar	33892256
1-Hydroxy-3-nonanone,1TBDMS,isomer #1	CCCCCCC(=O)CCO[Si](C)(C)C(C)(C)C	1636.1	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,1TBDMS,isomer #2	CCCCCCC(=CCO)O[Si](C)(C)C(C)(C)C	1684.5	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,1TBDMS,isomer #3	CCCCCC=C(CCO)O[Si](C)(C)C(C)(C)C	1695.6	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,2TBDMS,isomer #1	CCCCCCC(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2012.0	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,2TBDMS,isomer #1	CCCCCCC(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1931.7	Standard non polar	33892256
1-Hydroxy-3-nonanone,2TBDMS,isomer #2	CCCCCC=C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1990.9	Semi standard non polar	33892256
1-Hydroxy-3-nonanone,2TBDMS,isomer #2	CCCCCC=C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1947.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3-nonanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9000000000-d90a201576b78660e39b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3-nonanone GC-MS (1 TMS) - 70eV, Positive	splash10-0002-8900000000-6a151e3a4524f7d137ae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3-nonanone 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 - 1-Hydroxy-3-nonanone 10V, Positive-QTOF	splash10-052f-1900000000-454453cfdc833e0b86c1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 20V, Positive-QTOF	splash10-0596-9700000000-1e490b2c238d4791416f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 40V, Positive-QTOF	splash10-052f-9000000000-1878dcea100a9d94fd9b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 10V, Negative-QTOF	splash10-0a4i-1900000000-c519b5daea557898bece	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 20V, Negative-QTOF	splash10-0570-4900000000-fe36349c82812a7db3b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 40V, Negative-QTOF	splash10-054p-9200000000-393a86e424f957962382	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 10V, Negative-QTOF	splash10-0a4i-0900000000-1e15e7afd697588bd454	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 20V, Negative-QTOF	splash10-03kc-9700000000-cec298e97ac349e1210d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 40V, Negative-QTOF	splash10-0007-9000000000-f8b970202e01c6d3350e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 10V, Positive-QTOF	splash10-0a4l-9200000000-c99e5353429e277328ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 20V, Positive-QTOF	splash10-0596-9000000000-54db386a4c06558c918a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-nonanone 40V, Positive-QTOF	splash10-052f-9000000000-1be56bc3e87bc6f5c51d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB016138

KNApSAcK ID

Not Available

Chemspider ID

4515083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362570

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 1-Hydroxy-3-nonanone (HMDB0037143)

MOL for HMDB0037143 (1-Hydroxy-3-nonanone)

3D MOL for HMDB0037143 (1-Hydroxy-3-nonanone)

3D SDF for HMDB0037143 (1-Hydroxy-3-nonanone)

3D-SDF for HMDB0037143 (1-Hydroxy-3-nonanone)

PDB for HMDB0037143 (1-Hydroxy-3-nonanone)

3D PDB for HMDB0037143 (1-Hydroxy-3-nonanone)

SMILES for HMDB0037143 (1-Hydroxy-3-nonanone)

INCHI for HMDB0037143 (1-Hydroxy-3-nonanone)

Structure for HMDB0037143 (1-Hydroxy-3-nonanone)

3D Structure for HMDB0037143 (1-Hydroxy-3-nonanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra