Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:58:06 UTC

Update Date

2021-09-26 23:10:03 UTC

HMDB ID

HMDB0255339

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate

Description

1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-oxononan-4-yl (2r)-2-acetamido-3-sulfanylpropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0255339
     RDKit          3D
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate
 45 44  0  0  0  0  0  0  0  0999 V2000
   -4.1706   -1.7760    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -0.7128    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.2913   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.2246   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.6451   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    1.1379   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    2.3370    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    3.5199   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    4.6714    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    5.6974    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.1141   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -0.2033   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.4359   -1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -1.3047    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -2.5690   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7519   -0.4473 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -1.2237    0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -1.2364    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.1498    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -1.3235    2.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.3205    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.1617    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -2.6288    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -1.2287   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    0.1156    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    0.4961   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -1.1727   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.5905    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    1.0362    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.4350   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -0.2276   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.5771   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    2.6843    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    2.0976    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    3.1901   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    3.7785   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    4.6192    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.4248    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -3.4583   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -2.4212   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -4.0458   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -1.1544   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -0.2260    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318   -1.1969    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -2.0129    0.4360 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
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END


  Mrv1652309112116582D          

 20 19  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    1.6204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255339

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(CCC=O)OC(=O)C(CS)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO4S/c1-3-4-5-7-12(8-6-9-16)19-14(18)13(10-20)15-11(2)17/h9,12-13,20H,3-8,10H2,1-2H3,(H,15,17)

> <INCHI_KEY>
JGZHQLNWJPAWJQ-UHFFFAOYSA-N

> <FORMULA>
C14H25NO4S

> <MOLECULAR_WEIGHT>
303.42

> <EXACT_MASS>
303.150429463

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.256638934897886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-oxononan-4-yl 2-acetamido-3-sulfanylpropanoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
1.5524257256666671

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941927880219605

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95071406296347

> <JCHEM_PKA_STRONGEST_BASIC>
-1.996331786013569

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
79.7959

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-oxononan-4-yl 2-acetamido-3-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255339
     RDKit          3D
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate
 45 44  0  0  0  0  0  0  0  0999 V2000
   -4.1706   -1.7760    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -0.7128    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.2913   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.2246   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.6451   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    1.1379   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    2.3370    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    3.5199   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    4.6714    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    5.6974    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.1141   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -0.2033   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.4359   -1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -1.3047    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -2.5690   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7519   -0.4473 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -1.2237    0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -1.2364    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.1498    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -1.3235    2.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.3205    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.1617    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -2.6288    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -1.2287   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    0.1156    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    0.4961   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -1.1727   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.5905    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    1.0362    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.4350   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -0.2276   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.5771   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    2.6843    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    2.0976    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    3.1901   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    3.7785   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    4.6192    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.4248    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -3.4583   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -2.4212   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -4.0458   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -1.1544   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -0.2260    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318   -1.1969    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -2.0129    0.4360 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
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241   7.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   8.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.575   9.955   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.908  10.725   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.575   5.335   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.242   3.795   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      18.576   3.025   0.000  0.00  0.00           S+0
HETATM   17  N   UNK     0      18.576   6.105   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0255339
HETATM    1  C1  UNL     1      -4.171  -1.776   1.084  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.719  -0.713   0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.675  -0.291  -0.863  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.429   0.225  -0.180  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.444   0.645  -1.257  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.168   1.138  -0.673  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.374   2.337   0.254  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.996   3.520  -0.499  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.181   4.671   0.410  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.708   5.697   0.031  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.548   0.114  -0.037  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.857  -0.203  -0.359  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.465   0.436  -1.235  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.580  -1.305   0.327  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.214  -2.569  -0.497  1.00  0.00           C  
HETATM   16  S1  UNL     1       0.435  -2.752  -0.447  1.00  0.00           S  
HETATM   17  N1  UNL     1       4.025  -1.224   0.168  1.00  0.00           N  
HETATM   18  C13 UNL     1       4.912  -1.236   1.257  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.382  -1.150   1.075  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.505  -1.323   2.466  1.00  0.00           O  
HETATM   21  H1  UNL     1      -3.380  -1.320   1.750  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.928  -2.162   1.782  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.748  -2.629   0.550  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.536  -1.229  -0.431  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.213   0.116   0.654  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.107   0.496  -1.519  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.485  -1.173  -1.506  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.011  -0.590   0.450  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.712   1.036   0.490  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.911   1.435  -1.859  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.287  -0.228  -1.908  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.453   1.577  -1.519  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.586   2.684   0.671  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.051   2.098   1.093  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.981   3.190  -0.873  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.382   3.778  -1.396  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.844   4.619   1.436  1.00  0.00           H  
HETATM   38  H18 UNL     1       2.322  -1.425   1.383  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.699  -3.458  -0.096  1.00  0.00           H  
HETATM   40  H20 UNL     1       2.627  -2.421  -1.541  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.129  -4.046  -0.964  1.00  0.00           H  
HETATM   42  H22 UNL     1       4.386  -1.154  -0.798  1.00  0.00           H  
HETATM   43  H23 UNL     1       6.661  -0.226   0.492  1.00  0.00           H  
HETATM   44  H24 UNL     1       6.932  -1.197   2.035  1.00  0.00           H  
HETATM   45  H25 UNL     1       6.723  -2.013   0.436  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   11   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   10   37
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   17   38
CONECT   15   16   39   40
CONECT   16   41
CONECT   17   18   42
CONECT   18   19   20   20
CONECT   19   43   44   45
END

HMDB0255339
     RDKit          3D
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate
 45 44  0  0  0  0  0  0  0  0999 V2000
   -4.1706   -1.7760    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -0.7128    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.2913   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.2246   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.6451   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    1.1379   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    2.3370    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    3.5199   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    4.6714    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    5.6974    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.1141   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -0.2033   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.4359   -1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -1.3047    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -2.5690   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7519   -0.4473 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -1.2237    0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -1.2364    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.1498    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -1.3235    2.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.3205    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.1617    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -2.6288    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -1.2287   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    0.1156    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    0.4961   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -1.1727   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.5905    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    1.0362    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.4350   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -0.2276   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.5771   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    2.6843    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    2.0976    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    3.1901   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    3.7785   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    4.6192    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.4248    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -3.4583   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -2.4212   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -4.0458   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -1.1544   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -0.2260    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318   -1.1969    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -2.0129    0.4360 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
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoic acid	Generator
1-Oxononan-4-yl (2R)-2-acetamido-3-sulphanylpropanoate	Generator
1-Oxononan-4-yl (2R)-2-acetamido-3-sulphanylpropanoic acid	Generator
N-{1-oxo-1-[(1-oxononan-4-yl)oxy]-3-sulfanylpropan-2-yl}ethanimidate	HMDB
N-{1-oxo-1-[(1-oxononan-4-yl)oxy]-3-sulphanylpropan-2-yl}ethanimidate	HMDB
N-{1-oxo-1-[(1-oxononan-4-yl)oxy]-3-sulphanylpropan-2-yl}ethanimidic acid	HMDB

Chemical Formula

C₁₄H₂₅NO₄S

Average Molecular Weight

303.42

Monoisotopic Molecular Weight

303.150429463

IUPAC Name

1-oxononan-4-yl 2-acetamido-3-sulfanylpropanoate

Traditional Name

1-oxononan-4-yl 2-acetamido-3-sulfanylpropanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(CCC=O)OC(=O)C(CS)NC(C)=O

InChI Identifier

InChI=1S/C14H25NO4S/c1-3-4-5-7-12(8-6-9-16)19-14(18)13(10-20)15-11(2)17/h9,12-13,20H,3-8,10H2,1-2H3,(H,15,17)

InChI Key

JGZHQLNWJPAWJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Cysteine or derivatives
Acetamide
Alpha-hydrogen aldehyde
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	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
logP	3.2	ALOGPS
logP	1.55	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	79.8 m³·mol⁻¹	ChemAxon
Polarizability	33.26 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
DeepCCS	[M+H]+	179.722	30932474
DeepCCS	[M-H]-	177.238	30932474
DeepCCS	[M-2H]-	210.89	30932474
DeepCCS	[M+Na]+	187.055	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.2858 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2986.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	386.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	696.9 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	816.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	85.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1387.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	473.1 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	1771.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	348.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	312.8 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	20.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate	CCCCCC(CCC=O)OC(=O)C(CS)NC(C)=O	3161.5	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate	CCCCCC(CCC=O)OC(=O)C(CS)NC(C)=O	2048.4	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate	CCCCCC(CCC=O)OC(=O)C(CS)NC(C)=O	2139.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TMS,isomer #1	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C)NC(C)=O	2337.0	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TMS,isomer #1	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C)NC(C)=O	2324.0	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TMS,isomer #1	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C)NC(C)=O	3192.4	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TMS,isomer #2	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS)NC(C)=O	2373.0	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TMS,isomer #2	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS)NC(C)=O	2245.2	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TMS,isomer #2	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS)NC(C)=O	3040.4	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TMS,isomer #3	CCCCCC(CCC=O)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C	2193.3	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TMS,isomer #3	CCCCCC(CCC=O)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C	2198.2	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TMS,isomer #3	CCCCCC(CCC=O)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C	2885.9	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS[Si](C)(C)C)NC(C)=O	2473.7	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS[Si](C)(C)C)NC(C)=O	2501.9	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS[Si](C)(C)C)NC(C)=O	3056.3	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TMS,isomer #2	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2356.0	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TMS,isomer #2	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2412.9	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TMS,isomer #2	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2797.4	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TMS,isomer #3	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C	2350.4	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TMS,isomer #3	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C	2390.2	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TMS,isomer #3	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C	2861.3	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,3TMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2481.8	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,3TMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2591.0	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,3TMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C)OC(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2800.8	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TBDMS,isomer #1	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2576.0	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TBDMS,isomer #1	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2545.1	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TBDMS,isomer #1	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	3179.3	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TBDMS,isomer #2	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS)NC(C)=O	2599.7	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TBDMS,isomer #2	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS)NC(C)=O	2465.4	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TBDMS,isomer #2	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS)NC(C)=O	3134.1	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TBDMS,isomer #3	CCCCCC(CCC=O)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2446.0	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TBDMS,isomer #3	CCCCCC(CCC=O)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2406.4	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,1TBDMS,isomer #3	CCCCCC(CCC=O)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2962.6	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TBDMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2906.7	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TBDMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2921.2	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TBDMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	3144.9	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TBDMS,isomer #2	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2846.6	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TBDMS,isomer #2	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2805.1	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TBDMS,isomer #2	CCCCCC(CCC=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2960.0	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TBDMS,isomer #3	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2793.5	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TBDMS,isomer #3	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2783.5	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,2TBDMS,isomer #3	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	3050.6	Standard polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,3TBDMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3164.8	Semi standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,3TBDMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3155.1	Standard non polar	33892256
1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate,3TBDMS,isomer #1	CCCCCC(CC=CO[Si](C)(C)C(C)(C)C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3024.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-4900000000-4f1fa5683f5b4eb83685	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963532

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate (HMDB0255339)

MOL for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

3D MOL for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

3D SDF for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

3D-SDF for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

PDB for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

3D PDB for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

SMILES for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

INCHI for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

Structure for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

3D Structure for HMDB0255339 (1-Oxononan-4-yl (2R)-2-acetamido-3-sulfanylpropanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra