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 23:42:57 UTC

Update Date

2021-09-26 23:18:07 UTC

HMDB ID

HMDB0260167

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one

Description

(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof. Based on a literature review very few articles have been published on (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (6s,7r)-2,6,7,8-tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-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

  Mrv1652309122101432D          

 15 15  0  0  0  0            999 V2000
    2.3211    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -0.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -1.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -1.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.6030    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260167

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COP(O)(=O)OCC(=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O8P/c7-3-1-13-15(11,12)14-2-4(8)6(10)5(3)9/h3,5-7,9-10H,1-2H2,(H,11,12)

> <INCHI_KEY>
IWAWOQWNJFEZML-UHFFFAOYSA-N

> <FORMULA>
C6H11O8P

> <MOLECULAR_WEIGHT>
242.12

> <EXACT_MASS>
242.019154312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.87189960306109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,7,8-tetrahydroxy-1,3,2lambda5-dioxaphosphonane-2,5-dione

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.4940601319999995

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.01898066957646

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.842192662362427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5447564851088655

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
44.655699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,7,8-tetrahydroxy-1,3,2lambda5-dioxaphosphonane-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       4.333   1.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.065  -0.356   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.886  -1.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.346  -1.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.166  -0.356   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.168  -1.126   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.102   1.161   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.668   2.495   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       2.116   3.021   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       1.196   4.257   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.563   2.495   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.035   4.257   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.819  -2.793   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.412  -2.793   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.399  -1.126   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9    1                                                       
CONECT   12    9                                                            
CONECT   13    4                                                            
CONECT   14    3                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0260167
HETATM    1  O1  UNL     1      -1.514  -3.004   0.178  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.893  -1.971  -0.013  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.594  -2.064   0.047  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.115  -1.598   1.238  1.00  0.00           O  
HETATM    5  P1  UNL     1       2.203  -0.329   1.025  1.00  0.00           P  
HETATM    6  O3  UNL     1       3.151  -0.367   2.228  1.00  0.00           O  
HETATM    7  O4  UNL     1       3.122  -0.641  -0.334  1.00  0.00           O  
HETATM    8  O5  UNL     1       1.461   1.161   1.024  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.831   1.496  -0.146  1.00  0.00           C  
HETATM   10  C4  UNL     1      -0.670   1.579   0.007  1.00  0.00           C  
HETATM   11  O6  UNL     1      -1.222   1.862  -1.222  1.00  0.00           O  
HETATM   12  C5  UNL     1      -1.263   0.387   0.692  1.00  0.00           C  
HETATM   13  O7  UNL     1      -2.385   0.830   1.396  1.00  0.00           O  
HETATM   14  C6  UNL     1      -1.615  -0.732  -0.284  1.00  0.00           C  
HETATM   15  O8  UNL     1      -1.430  -0.265  -1.600  1.00  0.00           O  
HETATM   16  H1  UNL     1       0.976  -1.519  -0.839  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.939  -3.112  -0.065  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.939  -0.084  -1.105  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.140   0.870  -0.988  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.166   2.543  -0.406  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.859   2.482   0.656  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.926   2.780  -1.470  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.537   0.042   1.454  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.058   1.070   0.682  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.709  -0.889  -0.190  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.557  -0.527  -1.965  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   16   17
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   18
CONECT    8    9
CONECT    9   10   19   20
CONECT   10   11   12   21
CONECT   11   22
CONECT   12   13   14   23
CONECT   13   24
CONECT   14   15   25
CONECT   15   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₁₁O₈P

Average Molecular Weight

242.12

Monoisotopic Molecular Weight

242.019154312

IUPAC Name

2,6,7,8-tetrahydroxy-1,3,2lambda5-dioxaphosphonane-2,5-dione

Traditional Name

2,6,7,8-tetrahydroxy-1,3,2lambda5-dioxaphosphonane-2,5-dione

CAS Registry Number

Not Available

SMILES

OC1COP(O)(=O)OCC(=O)C(O)C1O

InChI Identifier

InChI=1S/C6H11O8P/c7-3-1-13-15(11,12)14-2-4(8)6(10)5(3)9/h3,5-7,9-10H,1-2H2,(H,11,12)

InChI Key

IWAWOQWNJFEZML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Not Available

Direct Parent

Organic phosphoric acids and derivatives

Alternative Parents

Substituents

Organic phosphoric acid derivative
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	-1.8	ALOGPS
logP	-2.5	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.66 m³·mol⁻¹	ChemAxon
Polarizability	18.87 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
AllCCS	[M+H]+	152.14	32859911
AllCCS	[M+H-H2O]+	148.14	32859911
AllCCS	[M+Na]+	156.93	32859911
AllCCS	[M+NH4]+	155.859	32859911
AllCCS	[M-H]-	141.377	32859911
AllCCS	[M+Na-2H]-	141.78	32859911
AllCCS	[M+HCOO]-	142.311	32859911
DeepCCS	[M+H]+	110.781	30932474
DeepCCS	[M-H]-	107.286	30932474
DeepCCS	[M-2H]-	143.675	30932474
DeepCCS	[M+Na]+	119.18	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one	OC1COP(O)(=O)OCC(=O)C(O)C1O	3253.8	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one	OC1COP(O)(=O)OCC(=O)C(O)C1O	2059.6	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one	OC1COP(O)(=O)OCC(=O)C(O)C1O	2074.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #1	C[Si](C)(C)OC1COP(=O)(O[Si](C)(C)C)OCC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2313.8	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #1	C[Si](C)(C)OC1COP(=O)(O[Si](C)(C)C)OCC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2253.6	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #1	C[Si](C)(C)OC1COP(=O)(O[Si](C)(C)C)OCC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2479.2	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #2	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)COP(=O)(O)OC1	2311.0	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #2	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)COP(=O)(O)OC1	2274.3	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #2	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)COP(=O)(O)OC1	2797.9	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #3	C[Si](C)(C)OC1=COP(=O)(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2253.6	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #3	C[Si](C)(C)OC1=COP(=O)(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2214.8	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #3	C[Si](C)(C)OC1=COP(=O)(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2968.9	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #4	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)OC1	2274.0	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #4	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)OC1	2259.4	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #4	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)OC1	2670.5	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #5	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2265.0	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #5	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2208.1	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #5	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2792.9	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #6	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)OC1	2315.4	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #6	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)OC1	2242.3	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #6	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)OC1	2722.2	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #7	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2276.0	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #7	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2192.8	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #7	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2844.8	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #8	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)OC1	2305.9	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #8	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)OC1	2268.9	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #8	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)OC1	2600.3	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #9	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2258.1	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #9	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2220.7	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TMS,isomer #9	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2766.1	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TMS,isomer #1	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)OC1	2286.5	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TMS,isomer #1	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)OC1	2339.2	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TMS,isomer #1	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)OC1	2502.2	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TMS,isomer #2	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2253.7	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TMS,isomer #2	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2250.7	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TMS,isomer #2	C[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2637.7	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3111.1	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2992.8	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2859.5	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=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)COP(=O)(O)OC1	3144.1	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=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)COP(=O)(O)OC1	2850.2	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=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)COP(=O)(O)OC1	3082.2	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3081.1	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2842.7	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3274.9	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	3120.9	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	2837.5	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	2983.4	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3121.8	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2819.9	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3121.0	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	3139.4	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	2917.4	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	3053.8	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3107.5	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2829.0	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3176.4	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	3139.7	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	2856.0	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	2931.0	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3101.5	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2844.8	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3099.7	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=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)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	3298.9	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=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)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	3008.1	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=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)COP(=O)(O[Si](C)(C)C(C)(C)C)OC1	2935.7	Standard polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3257.4	Semi standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2954.0	Standard non polar	33892256
(6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=COP(=O)(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3065.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dl-0090000000-d3e2220a69847fc1061d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

76085725

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 (6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one (HMDB0260167)

MOL for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

3D MOL for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

3D SDF for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

3D-SDF for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

PDB for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

3D PDB for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

SMILES for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

INCHI for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

Structure for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

3D Structure for HMDB0260167 ((6S,7R)-2,6,7,8-Tetrahydroxy-2-oxo-1,3,2lambda5-dioxaphosphonan-5-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra