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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:05 UTC

Update Date

2023-02-21 17:21:16 UTC

HMDB ID

HMDB0031732

Secondary Accession Numbers

HMDB31732

Metabolite Identification

Common Name

3-Nonanol

Description

3-Nonanol 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-nonanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 3-Nonanol.

Structure

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

HMDB0031732
     RDKit          3D
3-Nonanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.2922    0.8565   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.2957   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -0.0516   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -1.1985    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.9980    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.2459    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    0.3664    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.7744    1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.4911   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.6026   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    1.6526    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295    0.5362   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    1.2614   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -1.1979   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -0.5257    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    0.0970   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.8827    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -2.1421   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.3547    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -0.9172   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.8910    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.2025    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    1.1344    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    1.2692    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -0.9623    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    1.3548   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.4520   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -0.1229   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    0.2871    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907    1.6437   -0.9370 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
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END

HMDB0031732
     RDKit          3D
3-Nonanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.2922    0.8565   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.2957   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -0.0516   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -1.1985    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.9980    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.2459    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    0.3664    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.7744    1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.4911   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.6026   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    1.6526    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295    0.5362   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    1.2614   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -1.1979   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -0.5257    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    0.0970   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.8827    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -2.1421   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.3547    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -0.9172   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.8910    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.2025    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    1.1344    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    1.2692    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -0.9623    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    1.3548   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.4520   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -0.1229   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    0.2871    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907    1.6437   -0.9370 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
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END

COMPND    HMDB0031732
HETATM    1  C1  UNL     1       4.292   0.856  -0.728  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.517  -0.296  -0.143  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.030  -0.052  -0.303  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.227  -1.199   0.278  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.255  -0.998   0.135  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.755   0.246   0.829  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.238   0.366   0.645  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.828  -0.774   1.206  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.699   0.491  -0.767  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.229   0.603  -0.722  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.333   1.653   0.046  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.330   0.536  -0.991  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.748   1.261  -1.602  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.786  -1.198  -0.762  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.772  -0.526   0.889  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.765   0.097  -1.369  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.792   0.883   0.230  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.470  -2.142  -0.273  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.460  -1.355   1.341  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.466  -0.917  -0.964  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.774  -1.891   0.509  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.569   0.203   1.922  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.202   1.134   0.462  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.635   1.269   1.195  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.423  -0.962   2.103  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.246   1.355  -1.287  1.00  0.00           H  
HETATM   27  H17 UNL     1      -2.409  -0.452  -1.309  1.00  0.00           H  
HETATM   28  H18 UNL     1      -4.678  -0.123  -1.460  1.00  0.00           H  
HETATM   29  H19 UNL     1      -4.626   0.287   0.265  1.00  0.00           H  
HETATM   30  H20 UNL     1      -4.491   1.644  -0.937  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25
CONECT    9   10   26   27
CONECT   10   28   29   30
END

HMDB0031732
     RDKit          3D
3-Nonanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.2922    0.8565   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.2957   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -0.0516   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -1.1985    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.9980    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.2459    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    0.3664    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.7744    1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.4911   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.6026   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    1.6526    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295    0.5362   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    1.2614   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -1.1979   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -0.5257    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    0.0970   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.8827    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -2.1421   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.3547    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -0.9172   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.8910    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.2025    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    1.1344    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    1.2692    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -0.9623    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    1.3548   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.4520   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -0.1229   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    0.2871    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907    1.6437   -0.9370 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
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl hexyl carbinol	HMDB
Ethylhexylcarbinol	HMDB
Hexylethylcarbinol	HMDB

Chemical Formula

C₉H₂₀O

Average Molecular Weight

144.2545

Monoisotopic Molecular Weight

144.151415262

IUPAC Name

nonan-3-ol

Traditional Name

3-nonanol

CAS Registry Number

624-51-1

SMILES

CCCCCCC(O)CC

InChI Identifier

InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3

InChI Key

GYSCXPVAKHVAAY-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000507 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031732)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031732)

Source

Endogenous

Endogenous (HMDB: HMDB0031732)

Plant

Plant (HMDB: HMDB0031732)

Animal

Animal (HMDB: HMDB0031732)

Exogenous

Food

Food (HMDB: HMDB0031732)

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031732)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031732)

Cellular process

Cell signaling (HMDB: HMDB0031732)

Biochemical process

Lipid transport (HMDB: HMDB0031732)

Role

Biological role

Energy storage (HMDB: HMDB0031732)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031732)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	195.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.32 mg/mL at 25 °C	Not Available
LogP	3.230 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	3.44	ALOGPS
logP	3.08	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	18.25	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.88 m³·mol⁻¹	ChemAxon
Polarizability	19.25 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]+	133.823	31661259
DarkChem	[M-H]-	131.392	31661259
DeepCCS	[M+H]+	140.114	30932474
DeepCCS	[M-H]-	137.218	30932474
DeepCCS	[M-2H]-	173.995	30932474
DeepCCS	[M+Na]+	149.123	30932474
AllCCS	[M+H]+	138.9	32859911
AllCCS	[M+H-H2O]+	134.9	32859911
AllCCS	[M+NH4]+	142.7	32859911
AllCCS	[M+Na]+	143.8	32859911
AllCCS	[M-H]-	139.2	32859911
AllCCS	[M+Na-2H]-	141.6	32859911
AllCCS	[M+HCOO]-	144.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Nonanol	CCCCCCC(O)CC	1478.8	Standard polar	33892256
3-Nonanol	CCCCCCC(O)CC	1107.7	Standard non polar	33892256
3-Nonanol	CCCCCCC(O)CC	1101.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Nonanol,1TMS,isomer #1	CCCCCCC(CC)O[Si](C)(C)C	1187.6	Semi standard non polar	33892256
3-Nonanol,1TBDMS,isomer #1	CCCCCCC(CC)O[Si](C)(C)C(C)(C)C	1386.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Nonanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-367d9c61f666330ad098	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Nonanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-367d9c61f666330ad098	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Nonanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9100000000-d7377fa6ecaa74f28f2e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Nonanol GC-MS (1 TMS) - 70eV, Positive	splash10-001r-9710000000-609343a9d6cb02b8a7f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Nonanol 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-Nonanol 10V, Positive-QTOF	splash10-004j-0900000000-4608091905cbd93ea402	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 20V, Positive-QTOF	splash10-004j-7900000000-873c7883115a3a505647	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 40V, Positive-QTOF	splash10-052f-9000000000-74c696594e28b1724dad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 10V, Negative-QTOF	splash10-0006-0900000000-487f4449fd57c8fb6626	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 20V, Negative-QTOF	splash10-0006-2900000000-73dbedb635ca9115ea4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 40V, Negative-QTOF	splash10-0a4u-9200000000-37ae87492e69808d04ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 10V, Positive-QTOF	splash10-0a4i-9000000000-b7b604203579fd3509f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 20V, Positive-QTOF	splash10-0a4l-9000000000-498f73d0a28dc5a0c527	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 40V, Positive-QTOF	splash10-0a4l-9000000000-ebe9c5116ad64bfa76f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 10V, Negative-QTOF	splash10-0006-0900000000-e529e08a9fa63a62cf27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 20V, Negative-QTOF	splash10-052f-6900000000-98400b3a9fd20e5b2a95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanol 40V, Negative-QTOF	splash10-0a4r-9000000000-381f11afee0b4f2d1288	2021-09-22	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

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

FDB008399

KNApSAcK ID

Not Available

Chemspider ID

11715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nonanol

METLIN ID

Not Available

PubChem Compound

12216

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1047891

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-Nonanol (HMDB0031732)

MOL for HMDB0031732 (3-Nonanol)

3D MOL for HMDB0031732 (3-Nonanol)

3D SDF for HMDB0031732 (3-Nonanol)

3D-SDF for HMDB0031732 (3-Nonanol)

PDB for HMDB0031732 (3-Nonanol)

3D PDB for HMDB0031732 (3-Nonanol)

SMILES for HMDB0031732 (3-Nonanol)

INCHI for HMDB0031732 (3-Nonanol)

Structure for HMDB0031732 (3-Nonanol)

3D Structure for HMDB0031732 (3-Nonanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra