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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:46 UTC

Update Date

2023-02-21 17:20:43 UTC

HMDB ID

HMDB0031513

Secondary Accession Numbers

HMDB31513

Metabolite Identification

Common Name

(±)-3-Hydroxynonanoic acid

Description

(±)-3-Hydroxynonanoic acid, also known as 9:0(3-OH), belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review a small amount of articles have been published on (±)-3-Hydroxynonanoic acid.

Structure

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

HMDB0031513
     RDKit          3D
(±)-3-Hydroxynonanoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8666    1.1343    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.3004   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.8475    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.6371   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -0.7996   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.2594    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.6038    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    1.6818   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.2676   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.5449   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    1.7597   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -0.1051   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    0.4373    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    1.6861   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.7825    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.9471   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -0.0928   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -0.5198    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -1.5326    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.5465    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -2.0432   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.4443   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.0092   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    0.3456    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.1325    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.0260    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    2.5069   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.7528   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -1.0825    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.3161   -0.7037 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
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HMDB0031513
     RDKit          3D
(±)-3-Hydroxynonanoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8666    1.1343    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.3004   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.8475    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.6371   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -0.7996   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.2594    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.6038    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    1.6818   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.2676   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.5449   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    1.7597   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -0.1051   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    0.4373    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    1.6861   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.7825    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.9471   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -0.0928   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -0.5198    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -1.5326    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.5465    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -2.0432   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.4443   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.0092   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    0.3456    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.1325    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.0260    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    2.5069   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.7528   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -1.0825    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.3161   -0.7037 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
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    8    9                                                       
CONECT    8    6    7   10                                                  
CONECT    9    7   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0031513
HETATM    1  C1  UNL     1      -3.867   1.134   0.008  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.778   0.300  -0.643  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.358  -0.847   0.226  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.295  -1.637  -0.484  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.097  -0.800  -0.789  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.479  -0.259   0.490  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.711   0.604   0.269  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.395   1.682  -0.532  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.814  -0.268  -0.254  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.037   0.545  -0.478  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.011   1.760  -0.225  1.00  0.00           O  
HETATM   12  O3  UNL     1       5.166  -0.105  -0.966  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.634   0.437   0.424  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.378   1.686  -0.809  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.432   1.783   0.780  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.887   0.947  -0.825  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.181  -0.093  -1.590  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.033  -0.520   1.236  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.225  -1.533   0.448  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.050  -2.546   0.104  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.681  -2.043  -1.459  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.679  -1.444  -1.315  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.306  -0.009  -1.540  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.248   0.346   1.065  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.724  -1.133   1.131  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.021   1.026   1.262  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.799   2.507  -0.193  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.561  -0.753  -1.219  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.993  -1.082   0.467  1.00  0.00           H  
HETATM   30  H18 UNL     1       6.059   0.316  -0.704  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    9   26
CONECT    8   27
CONECT    9   10   28   29
CONECT   10   11   11   12
CONECT   12   30
END

HMDB0031513
     RDKit          3D
(±)-3-Hydroxynonanoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8666    1.1343    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.3004   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.8475    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.6371   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -0.7996   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.2594    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.6038    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    1.6818   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.2676   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.5449   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    1.7597   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -0.1051   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    0.4373    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    1.6861   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.7825    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.9471   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -0.0928   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -0.5198    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -1.5326    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.5465    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -2.0432   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.4443   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.0092   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    0.3456    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.1325    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.0260    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    2.5069   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.7528   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -1.0825    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.3161   -0.7037 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
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(±)-3-hydroxynonanoate	Generator
9:0(3-OH)	HMDB
Tetraethylenepentamine, urea amide	HMDB
(+)-3-Hydroxy pelargonate	HMDB

Chemical Formula

C₉H₁₈O₃

Average Molecular Weight

174.2374

Monoisotopic Molecular Weight

174.125594442

IUPAC Name

3-hydroxynonanoic acid

Traditional Name

(+)-3-hydroxy pelargonic acid

CAS Registry Number

88930-09-0

SMILES

CCCCCCC(O)CC(O)=O

InChI Identifier

InChI=1S/C9H18O3/c1-2-3-4-5-6-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)

InChI Key

XBUXARJOYUQNTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy fatty acids (LMFA01050025 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031513)
Cytoplasm (HMDB: HMDB0031513)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031513)

Source

Endogenous

Endogenous (HMDB: HMDB0031513)

Animal

Animal (HMDB: HMDB0031513)

Exogenous

Food

Food (HMDB: HMDB0031513)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0031513)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	61 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.21 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.91	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	46.39 m³·mol⁻¹	ChemAxon
Polarizability	20.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.209	31661259
DarkChem	[M-H]-	138.975	31661259
DeepCCS	[M+H]+	143.347	30932474
DeepCCS	[M-H]-	139.958	30932474
DeepCCS	[M-2H]-	176.812	30932474
DeepCCS	[M+Na]+	152.154	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	142.1	32859911
AllCCS	[M+Na-2H]-	143.7	32859911
AllCCS	[M+HCOO]-	145.5	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.	5.04 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0791 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.35 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	61.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1681.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	299.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	454.7 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	454.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	911.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	361.2 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	1213.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	425.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	191.5 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	103.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-3-Hydroxynonanoic acid	CCCCCCC(O)CC(O)=O	2648.1	Standard polar	33892256
(??)-3-Hydroxynonanoic acid	CCCCCCC(O)CC(O)=O	1356.6	Standard non polar	33892256
(??)-3-Hydroxynonanoic acid	CCCCCCC(O)CC(O)=O	1448.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-3-Hydroxynonanoic acid,1TMS,isomer #1	CCCCCCC(CC(=O)O)O[Si](C)(C)C	1510.0	Semi standard non polar	33892256
(??)-3-Hydroxynonanoic acid,1TMS,isomer #2	CCCCCCC(O)CC(=O)O[Si](C)(C)C	1493.1	Semi standard non polar	33892256
(??)-3-Hydroxynonanoic acid,2TMS,isomer #1	CCCCCCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1562.0	Semi standard non polar	33892256
(??)-3-Hydroxynonanoic acid,1TBDMS,isomer #1	CCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C	1737.5	Semi standard non polar	33892256
(??)-3-Hydroxynonanoic acid,1TBDMS,isomer #2	CCCCCCC(O)CC(=O)O[Si](C)(C)C(C)(C)C	1726.1	Semi standard non polar	33892256
(??)-3-Hydroxynonanoic acid,2TBDMS,isomer #1	CCCCCCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2002.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3-Hydroxynonanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9100000000-d550664d1db6baa760e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3-Hydroxynonanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0fic-9241000000-86ea3c6557fb86350614	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3-Hydroxynonanoic acid 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 6V, Negative-QTOF	splash10-00di-0900000000-18a15c3bc217e30c8122	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 10V, Positive-QTOF	splash10-0a4i-0900000000-631691c5851d334ab2fb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 20V, Positive-QTOF	splash10-0a70-5900000000-f9194f5ea1af16befd0e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 40V, Positive-QTOF	splash10-0006-9100000000-c0e1d8fd0b8cec733659	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 10V, Negative-QTOF	splash10-05fr-1900000000-b3d368824c8d53924c9c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 20V, Negative-QTOF	splash10-0bvi-3900000000-766aa782dcf95815ce3f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 40V, Negative-QTOF	splash10-0btc-9300000000-83f44c5843f4f99a07bd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 10V, Positive-QTOF	splash10-05r0-9400000000-c45d76715a6f9dd706de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 20V, Positive-QTOF	splash10-0a4l-9000000000-35aefdb653ab88fde296	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-6af22d50bd099ad765ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 10V, Negative-QTOF	splash10-00fr-2900000000-0aa8d14c07425d1e3c92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 20V, Negative-QTOF	splash10-08i0-5900000000-e8e7681d5e92701c1185	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-a8b3549b8965290f6d9f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

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

FDB008106

KNApSAcK ID

Not Available

Chemspider ID

33630

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

36599

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-3-Hydroxynonanoic acid (HMDB0031513)

MOL for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

3D MOL for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

3D SDF for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

3D-SDF for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

PDB for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

3D PDB for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

SMILES for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

INCHI for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

Structure for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

3D Structure for HMDB0031513 ((±)-3-Hydroxynonanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra