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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:05:13 UTC

Update Date

2021-09-26 22:51:11 UTC

HMDB ID

HMDB0243864

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one

Description

(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively. Based on a literature review very few articles have been published on (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3s,4r,5r)-1,3,4,5,6-pentahydroxy-1-morpholin-4-ylhexan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-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

HMDB0243864
     RDKit          3D
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one
 37 37  0  0  0  0  0  0  0  0999 V2000
   -0.1444    0.2306   -1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    0.0957   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.4089    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -0.6531    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.4778    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.3076    1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.5919   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    1.3784   -1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    1.0644   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    2.3599   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    0.4467    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    0.1981    2.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.1569    0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.5545    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -1.9317    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.3437   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717    0.0262   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.5687   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.3978    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.6028    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.4100    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.2577    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -0.4281   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.3578   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    0.4023   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.9560   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    2.8181   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    1.5691    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.7696    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.0216   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.9436    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -3.0451    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -1.6803    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.3216    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    0.4929   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.5673   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    1.6302   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
M  END

  Mrv1652309102123052D          

 18 18  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243864

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C(=O)C(O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO7/c12-5-6(13)7(14)8(15)9(16)10(17)11-1-3-18-4-2-11/h6-8,10,12-15,17H,1-5H2

> <INCHI_KEY>
MQDTXDVZHGTKQS-UHFFFAOYSA-N

> <FORMULA>
C10H19NO7

> <MOLECULAR_WEIGHT>
265.262

> <EXACT_MASS>
265.116151956

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.171324279019537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5,6-pentahydroxy-1-(morpholin-4-yl)hexan-2-one

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.0655254963333327

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.347922170576872

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.696980710018046

> <JCHEM_PKA_STRONGEST_BASIC>
3.1019487351731416

> <JCHEM_POLAR_SURFACE_AREA>
130.69

> <JCHEM_REFRACTIVITY>
59.561499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,5,6-pentahydroxy-1-(morpholin-4-yl)hexan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243864
     RDKit          3D
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one
 37 37  0  0  0  0  0  0  0  0999 V2000
   -0.1444    0.2306   -1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    0.0957   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.4089    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -0.6531    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.4778    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.3076    1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.5919   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    1.3784   -1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    1.0644   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    2.3599   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    0.4467    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    0.1981    2.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.1569    0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.5545    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -1.9317    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.3437   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717    0.0262   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.5687   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.3978    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.6028    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.4100    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.2577    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -0.4281   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.3578   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    0.4023   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.9560   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    2.8181   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    1.5691    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.7696    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.0216   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.9436    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -3.0451    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -1.6803    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.3216    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    0.4929   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.5673   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    1.6302   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    7                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0243864
HETATM    1  O1  UNL     1      -0.144   0.231  -1.237  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.195   0.096  -0.040  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.447  -0.409   0.549  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.251  -0.653   1.950  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.661   0.478   0.399  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.693  -0.308   1.025  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.132   0.592  -1.025  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.291   1.378  -1.772  1.00  0.00           O  
HETATM    9  C5  UNL     1      -4.573   1.064  -1.100  1.00  0.00           C  
HETATM   10  O5  UNL     1      -4.631   2.360  -0.619  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.001   0.447   0.745  1.00  0.00           C  
HETATM   12  O6  UNL     1       0.719   0.198   2.091  1.00  0.00           O  
HETATM   13  N1  UNL     1       2.204  -0.157   0.346  1.00  0.00           N  
HETATM   14  C7  UNL     1       2.343  -1.554   0.396  1.00  0.00           C  
HETATM   15  C8  UNL     1       3.820  -1.932   0.374  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.493  -1.344  -0.689  1.00  0.00           O  
HETATM   17  C9  UNL     1       4.472   0.026  -0.496  1.00  0.00           C  
HETATM   18  C10 UNL     1       3.065   0.569  -0.519  1.00  0.00           C  
HETATM   19  H1  UNL     1      -1.720  -1.398   0.134  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.006  -1.603   2.082  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.637   1.410   0.942  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.522  -1.258   0.918  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.111  -0.428  -1.517  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.481   1.358  -2.738  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.138   0.402  -0.385  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.951   0.956  -2.127  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.805   2.818  -0.939  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.171   1.569   0.714  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.261   0.770   2.684  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.841  -2.022  -0.472  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.968  -1.944   1.375  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.880  -3.045   0.222  1.00  0.00           H  
HETATM   33  H15 UNL     1       4.243  -1.680   1.349  1.00  0.00           H  
HETATM   34  H16 UNL     1       5.016   0.322   0.445  1.00  0.00           H  
HETATM   35  H17 UNL     1       5.039   0.493  -1.326  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.721   0.567  -1.574  1.00  0.00           H  
HETATM   37  H19 UNL     1       3.131   1.630  -0.164  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    5   19
CONECT    4   20
CONECT    5    6    7   21
CONECT    6   22
CONECT    7    8    9   23
CONECT    8   24
CONECT    9   10   25   26
CONECT   10   27
CONECT   11   12   13   28
CONECT   12   29
CONECT   13   14   18
CONECT   14   15   30   31
CONECT   15   16   32   33
CONECT   16   17
CONECT   17   18   34   35
CONECT   18   36   37
END

HMDB0243864
     RDKit          3D
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one
 37 37  0  0  0  0  0  0  0  0999 V2000
   -0.1444    0.2306   -1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    0.0957   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.4089    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -0.6531    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.4778    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.3076    1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.5919   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    1.3784   -1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    1.0644   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    2.3599   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    0.4467    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    0.1981    2.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.1569    0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.5545    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -1.9317    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.3437   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717    0.0262   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.5687   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.3978    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.6028    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.4100    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.2577    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -0.4281   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.3578   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    0.4023   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.9560   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    2.8181   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    1.5691    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.7696    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.0216   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.9436    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -3.0451    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -1.6803    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.3216    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    0.4929   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.5673   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    1.6302   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₉NO₇

Average Molecular Weight

265.262

Monoisotopic Molecular Weight

265.116151956

IUPAC Name

1,3,4,5,6-pentahydroxy-1-(morpholin-4-yl)hexan-2-one

Traditional Name

1,3,4,5,6-pentahydroxy-1-(morpholin-4-yl)hexan-2-one

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(=O)C(O)N1CCOCC1

InChI Identifier

InChI=1S/C10H19NO7/c12-5-6(13)7(14)8(15)9(16)10(17)11-1-3-18-4-2-11/h6-8,10,12-15,17H,1-5H2

InChI Key

MQDTXDVZHGTKQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Acyloin
Beta-hydroxy ketone
Monosaccharide
Morpholine
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Polyol
Alkanolamine
Ether
Dialkyl ether
Oxacycle
Azacycle
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	ALOGPS
logP	-3.1	ChemAxon
logS	0.23	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	130.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.56 m³·mol⁻¹	ChemAxon
Polarizability	25.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	157.131	30932474
DeepCCS	[M-H]-	154.773	30932474
DeepCCS	[M-2H]-	187.706	30932474
DeepCCS	[M+Na]+	163.224	30932474
AllCCS	[M+H]+	158.5	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	161.6	32859911
AllCCS	[M+Na]+	162.5	32859911
AllCCS	[M-H]-	159.0	32859911
AllCCS	[M+Na-2H]-	159.2	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one	OCC(O)C(O)C(O)C(=O)C(O)N1CCOCC1	2430.3	Standard polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one	OCC(O)C(O)C(O)C(=O)C(O)N1CCOCC1	2136.3	Standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one	OCC(O)C(O)C(O)C(=O)C(O)N1CCOCC1	2264.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)N1CCOCC1	2413.6	Semi standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)N1CCOCC1	2318.5	Standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)N1CCOCC1	2476.8	Standard polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)N1CCOCC1	2375.5	Semi standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)N1CCOCC1	2316.7	Standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)N1CCOCC1	2475.2	Standard polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)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)N1CCOCC1	3219.6	Semi standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)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)N1CCOCC1	2936.2	Standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)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)N1CCOCC1	3015.0	Standard polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=C(O[Si](C)(C)C(C)(C)C)N1CCOCC1)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3304.2	Semi standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=C(O[Si](C)(C)C(C)(C)C)N1CCOCC1)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2891.1	Standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=C(O[Si](C)(C)C(C)(C)C)N1CCOCC1)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3107.3	Standard polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(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)N1CCOCC1	3412.7	Semi standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(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)N1CCOCC1	3145.6	Standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(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)N1CCOCC1	2977.2	Standard polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=C(O[Si](C)(C)C(C)(C)C)N1CCOCC1)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	3459.0	Semi standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=C(O[Si](C)(C)C(C)(C)C)N1CCOCC1)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	3070.4	Standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=C(O[Si](C)(C)C(C)(C)C)N1CCOCC1)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	3044.7	Standard polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)N1CCOCC1)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3396.1	Semi standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)N1CCOCC1)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3077.8	Standard non polar	33892256
(3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)N1CCOCC1)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3041.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-8920000000-fa85edb080ee78a40a60	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one 10V, Positive-QTOF	splash10-014i-2890000000-ae705837685f4bd6ce9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one 20V, Positive-QTOF	splash10-014r-6900000000-31044dc41186017eb0e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one 40V, Positive-QTOF	splash10-0gi9-9600000000-bbb0de0a87dd869fb0cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one 10V, Negative-QTOF	splash10-08fr-3970000000-af4235eb55c3aa85e272	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one 20V, Negative-QTOF	splash10-0a4i-9200000000-58ec6d2aa32af19d1a1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one 40V, Negative-QTOF	splash10-052f-9100000000-56bdeec973f4295b6bdb	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

78411199

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 (3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one (HMDB0243864)

MOL for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

3D MOL for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

3D SDF for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

3D-SDF for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

PDB for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

3D PDB for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

SMILES for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

INCHI for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

Structure for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

3D Structure for HMDB0243864 ((3S,4R,5R)-1,3,4,5,6-Pentahydroxy-1-morpholin-4-ylhexan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra