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 14:56:38 UTC

Update Date

2021-09-26 23:10:01 UTC

HMDB ID

HMDB0255321

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one

Description

(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one 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. Based on a literature review very few articles have been published on (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3r,4r,6r,7s,8r,9r)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one 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

HMDB0255321
     RDKit          3D
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one
 39 38  0  0  0  0  0  0  0  0999 V2000
   -3.0280    0.9571    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -0.0634    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    0.4505    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -0.6326   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.6722   -0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.2236   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -2.3153    0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.2452   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.8308   -1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.8804   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -1.8625    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.3392   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    0.7737   -2.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.2185   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.5038   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.7730    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    2.0746   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.7257    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    1.5589    1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.6815    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    0.5831    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.6362    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -0.9217    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.2648    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    0.1138   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.3877   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -1.6851   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.9470    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.0659    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    0.6005   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -1.1567   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.6421   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -0.0342   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -2.0343   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.4975    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.6939    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    1.1463   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997   -0.2992    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    1.3397    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  END

  Mrv1652309072113042D          

 19 18  0  0  0  0            999 V2000
    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
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    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
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   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
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   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
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255321

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(O)C(O)C(O)C(=O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O9/c1-3(12)5(14)7(16)9(18)10(19)8(17)6(15)4(13)2-11/h3-9,11-18H,2H2,1H3

> <INCHI_KEY>
IWVGVRYMNNLIKH-UHFFFAOYSA-N

> <FORMULA>
C10H20O9

> <MOLECULAR_WEIGHT>
284.261

> <EXACT_MASS>
284.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.494360481381452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,6,7,8,9-octahydroxydecan-5-one

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-4.589272475666666

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442299441929258

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.851517380150506

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745011824301377

> <JCHEM_POLAR_SURFACE_AREA>
178.91

> <JCHEM_REFRACTIVITY>
59.9432

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,6,7,8,9-octahydroxydecan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255321
     RDKit          3D
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one
 39 38  0  0  0  0  0  0  0  0999 V2000
   -3.0280    0.9571    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -0.0634    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    0.4505    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -0.6326   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.6722   -0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.2236   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -2.3153    0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.2452   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.8308   -1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.8804   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -1.8625    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.3392   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    0.7737   -2.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.2185   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.5038   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.7730    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    2.0746   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.7257    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    1.5589    1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.6815    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    0.5831    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.6362    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -0.9217    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.2648    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    0.1138   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.3877   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -1.6851   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.9470    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.0659    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    0.6005   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -1.1567   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.6421   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -0.0342   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -2.0343   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.4975    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.6939    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    1.1463   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997   -0.2992    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    1.3397    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  END

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.574   7.645   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    9                                                            
CONECT   15    8                                                            
CONECT   16    5                                                            
CONECT   17    4                                                            
CONECT   18    3                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0255321
HETATM    1  C1  UNL     1      -3.028   0.957   1.675  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.791  -0.063   0.949  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.082   0.450   0.700  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.264  -0.633  -0.303  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.136  -1.672  -0.735  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.915  -1.224  -0.309  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.743  -2.315   0.534  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.764  -0.245  -0.242  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.924   0.831  -1.069  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.532  -0.880  -0.522  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.852  -1.863   0.103  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.444  -0.339  -1.550  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.914   0.774  -2.114  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.862  -0.219  -1.037  1.00  0.00           C  
HETATM   15  O7  UNL     1       3.220  -1.504  -0.522  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.051   0.773   0.059  1.00  0.00           C  
HETATM   17  O8  UNL     1       2.781   2.075  -0.258  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.496   0.726   0.570  1.00  0.00           C  
HETATM   19  O9  UNL     1       4.580   1.559   1.700  1.00  0.00           O  
HETATM   20  H1  UNL     1      -2.480   1.681   1.019  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.371   0.583   2.488  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.748   1.636   2.234  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.991  -0.922   1.660  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.715  -0.265   0.461  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.312   0.114  -1.123  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.147  -2.388  -0.050  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.800  -1.685  -1.345  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.390  -1.947   1.394  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.715   0.066   0.846  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.455   0.601  -1.850  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.512  -1.157  -2.342  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.145   1.642  -1.738  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.549  -0.034  -1.876  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.645  -2.034  -1.244  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.380   0.497   0.910  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.428   2.694   0.124  1.00  0.00           H  
HETATM   37  H18 UNL     1       5.168   1.146  -0.180  1.00  0.00           H  
HETATM   38  H19 UNL     1       4.800  -0.299   0.799  1.00  0.00           H  
HETATM   39  H20 UNL     1       5.412   1.340   2.184  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24
CONECT    4    5    6   25
CONECT    5   26
CONECT    6    7    8   27
CONECT    7   28
CONECT    8    9   10   29
CONECT    9   30
CONECT   10   11   11   12
CONECT   12   13   14   31
CONECT   13   32
CONECT   14   15   16   33
CONECT   15   34
CONECT   16   17   18   35
CONECT   17   36
CONECT   18   19   37   38
CONECT   19   39
END

HMDB0255321
     RDKit          3D
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one
 39 38  0  0  0  0  0  0  0  0999 V2000
   -3.0280    0.9571    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -0.0634    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    0.4505    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -0.6326   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.6722   -0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.2236   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -2.3153    0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.2452   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.8308   -1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.8804   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -1.8625    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.3392   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    0.7737   -2.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.2185   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.5038   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.7730    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    2.0746   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.7257    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    1.5589    1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.6815    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    0.5831    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.6362    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -0.9217    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.2648    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    0.1138   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.3877   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -1.6851   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.9470    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.0659    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    0.6005   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -1.1567   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.6421   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -0.0342   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -2.0343   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.4975    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.6939    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    1.1463   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997   -0.2992    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    1.3397    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O₉

Average Molecular Weight

284.261

Monoisotopic Molecular Weight

284.110732224

IUPAC Name

1,2,3,4,6,7,8,9-octahydroxydecan-5-one

Traditional Name

1,2,3,4,6,7,8,9-octahydroxydecan-5-one

CAS Registry Number

Not Available

SMILES

CC(O)C(O)C(O)C(O)C(=O)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C10H20O9/c1-3(12)5(14)7(16)9(18)10(19)8(17)6(15)4(13)2-11/h3-9,11-18H,2H2,1H3

InChI Key

IWVGVRYMNNLIKH-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
Acyloin
Beta-hydroxy ketone
Monosaccharide
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Polyol
Primary alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
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	-2.5	ALOGPS
logP	-4.6	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	178.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	59.94 m³·mol⁻¹	ChemAxon
Polarizability	26.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	160.107	30932474
DeepCCS	[M-H]-	157.749	30932474
DeepCCS	[M-2H]-	190.635	30932474
DeepCCS	[M+Na]+	166.2	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one	CC(O)C(O)C(O)C(O)C(=O)C(O)C(O)C(O)CO	4921.6	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one	CC(O)C(O)C(O)C(O)C(=O)C(O)C(O)C(O)CO	2341.2	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one	CC(O)C(O)C(O)C(O)C(=O)C(O)C(O)C(O)CO	2412.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,3TBDMS,isomer #16	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3250.0	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,3TBDMS,isomer #16	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2836.1	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,3TBDMS,isomer #16	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3523.3	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,3TBDMS,isomer #63	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3138.4	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,3TBDMS,isomer #63	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2826.5	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,3TBDMS,isomer #63	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3529.8	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,3TBDMS,isomer #84	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3191.5	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,3TBDMS,isomer #84	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2834.7	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,3TBDMS,isomer #84	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3515.8	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #130	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3261.6	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #130	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3071.4	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #130	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3447.5	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #131	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3276.2	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #131	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3074.7	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #131	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3533.8	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #132	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3269.1	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #132	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3078.5	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #132	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3532.9	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #163	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3314.5	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #163	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3093.0	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #163	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3523.9	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #164	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3305.6	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #164	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3090.7	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #164	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3518.4	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #28	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3342.8	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #28	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3062.8	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #28	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3430.6	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #50	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3408.0	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #50	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3080.2	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #50	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3440.3	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #51	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3343.3	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #51	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3081.7	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #51	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3526.3	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #52	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3335.9	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #52	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3089.3	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #52	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3524.0	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #78	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3294.4	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #78	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3057.3	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #78	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3406.9	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #82	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO	3304.3	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #82	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO	3111.6	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #82	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO	3510.8	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #83	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	3298.6	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #83	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	3101.4	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #83	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	3510.4	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #99	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3386.7	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #99	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3066.0	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,4TBDMS,isomer #99	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3386.8	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #106	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3448.9	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #106	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3284.0	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #106	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3318.0	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #107	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3515.7	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #107	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3295.5	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #107	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3308.9	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #108	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3490.8	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #108	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3302.4	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #108	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3323.2	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #109	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3474.0	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #109	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3311.8	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #109	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3427.1	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #110	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3453.1	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #110	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3325.2	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #110	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3432.8	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #116	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3503.4	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #116	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3345.8	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #116	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3435.9	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #117	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3515.3	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #117	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3332.1	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #117	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3423.0	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #118	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3490.9	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #118	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3348.7	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #118	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3442.3	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #119	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3484.7	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #119	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3339.8	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #119	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3437.5	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #140	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3561.2	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #140	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3311.8	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #140	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3317.3	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #141	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3538.3	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #141	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3327.6	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #141	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3412.1	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #142	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3532.3	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #142	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3333.2	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #142	CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3410.9	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #163	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3432.1	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #163	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3315.2	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #163	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3453.2	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #164	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3431.2	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #164	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3316.2	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #164	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3452.5	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #168	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3474.7	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #168	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3327.2	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #168	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3460.8	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #169	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3468.3	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #169	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3328.7	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #169	CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3458.9	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #187	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3452.0	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #187	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3326.4	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #187	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3454.0	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #188	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3480.6	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #188	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3319.7	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #188	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3446.8	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #191	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3486.6	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #191	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3334.8	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #191	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3463.5	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #192	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3493.5	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #192	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3332.0	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #192	CC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3457.0	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO	3505.4	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO	3336.4	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO	3426.8	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #53	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3533.0	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #53	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3309.0	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #53	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3348.2	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #54	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3502.5	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #54	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3317.8	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #54	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3450.0	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #55	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3485.7	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #55	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3329.0	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #55	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3444.7	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #58	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3509.0	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #58	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3346.0	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #58	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3449.9	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #59	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3521.5	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #59	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3332.6	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #59	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3429.1	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	3510.5	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	3337.8	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	3422.2	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #88	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3557.3	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #88	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3337.3	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #88	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3455.1	Standard polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #89	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3549.4	Semi standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #89	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3337.7	Standard non polar	33892256
(2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one,5TBDMS,isomer #89	CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3454.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0829-9540000000-2268da587a87550053fb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

76085830

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 (2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one (HMDB0255321)

MOL for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

3D MOL for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

3D SDF for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

3D-SDF for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

PDB for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

3D PDB for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

SMILES for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

INCHI for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

Structure for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

3D Structure for HMDB0255321 ((2S,3R,4R,6R,7S,8R,9R)-1,2,3,4,6,7,8,9-Octahydroxydecan-5-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra