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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 15:12:42 UTC

Update Date

2022-09-22 18:34:17 UTC

HMDB ID

HMDB0003219

Secondary Accession Numbers

HMDB03219

Metabolite Identification

Common Name

Sedoheptulose

Description

Sedoheptulose (CAS: 3019-74-7) is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. Sedoheptulose is a seven-carbon ketose sugar originally found in Sedum spectabile, a common perennial garden plant. Later it was shown to be widely distributed in the plants of the Crassulaceae family. The Crassulaceae, or orpine family, is a family of dicotyledons. They store water in their succulent leaves. They are found worldwide, but mostly occur in the northern hemisphere and southern Africa, typically in dry and/or cold areas where water may be scarce. The family includes about 1,400 species in 33 genera. As a result, this sugar is often found to be part of the human diet. This sugar, D-sedoheptulose, is a significant intermediary compound in the cyclic regeneration of D-ribulose. It also plays an important role as a transitory compound in the cyclic regeneration of D-ribulose for carbon dioxide fixation in plant photosynthesis.

Structure

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


  Mrv1652309201916212D          

 14 14  0  0  0  0            999 V2000
   -0.3099    0.3287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3099   -0.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0245   -0.9089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7391   -0.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7390    0.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0245    0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    0.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    1.1538    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  1  1  0  0  0  0
  5  7  1  1  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0003219

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1

> <INCHI_KEY>
HAIWUXASLYEWLM-BNWJMWRWSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.1819

> <EXACT_MASS>
210.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.789543872812335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6R)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.38833426

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.56502527822953

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.28360347326985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813603412699186

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
42.32329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-sedoheptulopyranose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-19         0                                  
HETATM    1  C   UNK     0      -0.578   0.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.578  -0.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.912  -1.697   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.246  -0.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.246   0.614   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.912   1.382   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.575   1.382   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.751  -1.694   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.912  -3.232   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.575  -1.694   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.904   0.614   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.755   1.384   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.089   0.615   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.580   2.154   0.000  0.00  0.00           O+0
CONECT    1    2    6   12   14                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5   11                                                       
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    7                                                            
CONECT   12    1   13                                                       
CONECT   13   12                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0003219
HETATM    1  O1  UNL     1       3.240  -1.470   0.088  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.443  -0.575   0.801  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.519   0.178  -0.169  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.754  -0.775  -0.788  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.533  -0.888  -0.303  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.496  -1.023   1.084  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.159  -2.106  -0.935  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.478  -2.233  -0.446  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.237   0.385  -0.637  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.596   0.356  -0.397  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.615   1.466   0.214  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.839   2.708  -0.421  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.813   1.260   0.525  1.00  0.00           C  
HETATM   14  O7  UNL     1       1.494   2.475   0.271  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.719  -1.707  -0.732  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.822  -1.204   1.500  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.062   0.105   1.385  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.224   0.587  -0.952  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.406  -0.734   1.407  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.629  -3.010  -0.571  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.116  -2.112  -2.019  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.392  -2.573   0.477  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.051   0.684  -1.705  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.044   0.934  -1.086  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.235   1.517   1.150  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.117   3.394   0.218  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.928   1.116   1.640  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.922   3.246   0.401  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3   16   17
CONECT    3    4   13   18
CONECT    4    5
CONECT    5    6    7    9
CONECT    6   19
CONECT    7    8   20   21
CONECT    8   22
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   13   25
CONECT   12   26
CONECT   13   14   27
CONECT   14   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
beta-D-Sedoheptulose	ChEBI
D-Altro-heptulose	ChEBI
D-Sedoheptulose	ChEBI
Volemulose	ChEBI
b-D-Sedoheptulose	Generator
Β-D-sedoheptulose	Generator
b-D-Sedoheptulopyranose	HMDB
Β-D-sedoheptulopyranose	HMDB
D-Altroheptulose	HMDB
beta-D-Sedoheptulopyranose	HMDB
beta-D-Altro-2-heptulopyranose	HMDB
Β-D-altro-2-heptulopyranose	HMDB
Sedoheptulose	HMDB

Chemical Formula

C₇H₁₄O₇

Average Molecular Weight

210.1819

Monoisotopic Molecular Weight

210.073952802

IUPAC Name

(2R,3S,4R,5S,6R)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol

Traditional Name

β-D-sedoheptulopyranose

CAS Registry Number

470-46-2

SMILES

OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1

InChI Key

HAIWUXASLYEWLM-BNWJMWRWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
C-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

sedoheptulose (CHEBI:27520 )

Ontology

Not Available

Placenta (HMDB: HMDB0003219)

Biofluid or Excreta

Excreta

Feces (PMID: 29808030)

Cellular substructure

Cytoplasm (HMDB: HMDB0003219)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Vegetable

Root vegetable

Red beetroot (FooDB: FOOD00264)

Herb and spice

Spice

Opium poppy (FooDB: FOOD00438)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	227 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.4	ChemAxon
logS	0.64	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.32 m³·mol⁻¹	ChemAxon
Polarizability	18.79 Å³	ChemAxon
Number of Rings	1	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]+	144.163	30932474
DeepCCS	[M-H]-	141.768	30932474
DeepCCS	[M-2H]-	176.488	30932474
DeepCCS	[M+Na]+	150.817	30932474
AllCCS	[M+H]+	147.1	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	138.1	32859911
AllCCS	[M+Na-2H]-	138.7	32859911
AllCCS	[M+HCOO]-	139.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sedoheptulose	OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	3672.1	Standard polar	33892256
Sedoheptulose	OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	2177.4	Standard non polar	33892256
Sedoheptulose	OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	1870.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sedoheptulose,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	1981.7	Semi standard non polar	33892256
Sedoheptulose,1TMS,isomer #2	C[Si](C)(C)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	1953.9	Semi standard non polar	33892256
Sedoheptulose,1TMS,isomer #3	C[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	1984.5	Semi standard non polar	33892256
Sedoheptulose,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)CO	1965.1	Semi standard non polar	33892256
Sedoheptulose,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](O)(CO)O[C@H](CO)[C@H]1O	1950.8	Semi standard non polar	33892256
Sedoheptulose,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@](O)(CO)O[C@@H]1CO	1933.9	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O	1952.0	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #10	C[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	1929.9	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #11	C[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1946.9	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #12	C[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	1954.9	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[C@]1(O)CO	1919.2	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@](O)(CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	1917.7	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](O)(CO)O[C@H](CO)[C@H]1O[Si](C)(C)C	1889.9	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O	1951.1	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	1953.4	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	1933.0	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	1924.2	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #6	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	1950.2	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@](CO)(O[Si](C)(C)C)O[C@@H]1CO	1934.0	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](O)[C@](CO)(O[Si](C)(C)C)O[C@H](CO)[C@H]1O	1939.2	Semi standard non polar	33892256
Sedoheptulose,2TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@]1(CO)O[Si](C)(C)C	1942.2	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O	1920.9	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1878.2	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #11	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	1950.7	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #12	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1964.6	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #13	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	1954.1	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@](CO)(O[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C	1942.5	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	1944.9	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[C@@]1(CO)O[Si](C)(C)C	1950.1	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #17	C[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	1911.8	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #18	C[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	1942.9	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #19	C[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1941.6	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	1942.6	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@]1(O)CO	1910.1	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	1958.3	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	1946.2	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	1927.6	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	1932.7	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	1903.3	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1921.0	Semi standard non polar	33892256
Sedoheptulose,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	1915.9	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	1949.7	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1943.0	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #11	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	1985.5	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #12	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	1992.1	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #13	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2014.9	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@]1(CO)O[Si](C)(C)C	1997.3	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #15	C[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1975.6	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	1984.1	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	1963.6	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1993.3	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	1986.4	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1974.6	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1975.4	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	1979.7	Semi standard non polar	33892256
Sedoheptulose,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1937.7	Semi standard non polar	33892256
Sedoheptulose,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	2048.5	Semi standard non polar	33892256
Sedoheptulose,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	2027.5	Semi standard non polar	33892256
Sedoheptulose,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2006.2	Semi standard non polar	33892256
Sedoheptulose,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2040.2	Semi standard non polar	33892256
Sedoheptulose,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1998.6	Semi standard non polar	33892256
Sedoheptulose,5TMS,isomer #6	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2065.6	Semi standard non polar	33892256
Sedoheptulose,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2108.6	Semi standard non polar	33892256
Sedoheptulose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	2232.2	Semi standard non polar	33892256
Sedoheptulose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2224.8	Semi standard non polar	33892256
Sedoheptulose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2249.9	Semi standard non polar	33892256
Sedoheptulose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)CO	2196.7	Semi standard non polar	33892256
Sedoheptulose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](O)(CO)O[C@H](CO)[C@H]1O	2178.0	Semi standard non polar	33892256
Sedoheptulose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@](O)(CO)O[C@@H]1CO	2186.5	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O	2433.0	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2408.6	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2417.9	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2428.6	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[C@]1(O)CO	2388.4	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@](O)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2384.5	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](O)(CO)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	2367.2	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O	2456.5	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	2435.0	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2408.4	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2397.7	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2433.2	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@](CO)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	2409.4	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O	2410.1	Semi standard non polar	33892256
Sedoheptulose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@]1(CO)O[Si](C)(C)C(C)(C)C	2413.8	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O	2641.6	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2599.6	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2645.8	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2659.2	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2657.5	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	2640.7	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2636.1	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[C@@]1(CO)O[Si](C)(C)C(C)(C)C	2647.3	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2632.8	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2659.9	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2660.5	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	2647.2	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@]1(O)CO	2630.4	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2653.3	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2641.9	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	2673.2	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2650.2	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2630.5	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2641.9	Semi standard non polar	33892256
Sedoheptulose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2646.4	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	2861.1	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2837.4	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2860.3	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2866.3	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2868.7	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@]1(CO)O[Si](C)(C)C(C)(C)C	2857.4	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2852.4	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2864.4	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2851.2	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2864.7	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2861.1	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2860.5	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2867.1	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2879.7	Semi standard non polar	33892256
Sedoheptulose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2841.6	Semi standard non polar	33892256
Sedoheptulose,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3044.9	Semi standard non polar	33892256
Sedoheptulose,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3039.5	Semi standard non polar	33892256
Sedoheptulose,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3026.7	Semi standard non polar	33892256
Sedoheptulose,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3046.8	Semi standard non polar	33892256
Sedoheptulose,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3058.4	Semi standard non polar	33892256
Sedoheptulose,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3048.1	Semi standard non polar	33892256
Sedoheptulose,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3249.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sedoheptulose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sedoheptulose 10V, Negative-QTOF	splash10-0a4i-2290000000-b75209a2ded2569fd90d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sedoheptulose 20V, Negative-QTOF	splash10-0a4i-9110000000-469f32ec283b1ab3663a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sedoheptulose 40V, Negative-QTOF	splash10-0a4i-9000000000-e748c71d0610471789b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sedoheptulose 10V, Positive-QTOF	splash10-03di-0490000000-2c85b0b40e4eb7c699e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sedoheptulose 20V, Positive-QTOF	splash10-03di-9330000000-154c47472db8afc2b7be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sedoheptulose 40V, Positive-QTOF	splash10-0c29-9000000000-947d80d103b7151973d4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

C00001132

Chemspider ID

390207

KEGG Compound ID

C08355

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sedoheptulose

METLIN ID

Not Available

PubChem Compound

441483

PDB ID

Not Available

ChEBI ID

27520

Food Biomarker Ontology

Not Available

VMH ID

M03165

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Pitkanen E, Sahlstrom K: The occurrence of sedoheptulose in human urine. Ann Med Exp Biol Fenn. 1968;46(3):295-300. [PubMed:5731228 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. Transketolase-like protein 1

General function:: Involved in catalytic activity
Specific function:: Catalyzes the transfer of a two-carbon ketol group from a ketose donor to an aldose acceptor, via a covalent intermediate with the cofactor thiamine pyrophosphate (By similarity).
Gene Name:: TKTL1
Uniprot ID:: P51854
Molecular weight:: 59302.195

Enzyme Details

2. Transaldolase

General function:: Involved in catalytic activity
Specific function:: Transaldolase is important for the balance of metabolites in the pentose-phosphate pathway.
Gene Name:: TALDO1
Uniprot ID:: P37837
Molecular weight:: 37539.74

Enzyme Details

3. Transketolase

General function:: Involved in catalytic activity
Specific function:: Catalyzes the transfer of a two-carbon ketol group from a ketose donor to an aldose acceptor, via a covalent intermediate with the cofactor thiamine pyrophosphate.
Gene Name:: TKT
Uniprot ID:: P29401
Molecular weight:: 67876.95

Enzyme Details

4. Ketohexokinase

General function:: Carbohydrate transport and metabolism
Specific function:: Not Available
Gene Name:: KHK
Uniprot ID:: P50053
Molecular weight:: 32730.055

Reactions

Adenosine triphosphate + Sedoheptulose → ADP + Sedoheptulose 1-phosphate	details

Enzyme Details

5. Transketolase-like protein 2

General function:: Involved in catalytic activity
Specific function:: Plays an essential role in total transketolase activity and cell proliferation in cancer cells; after transfection with anti-TKTL1 siRNA, total transketolase activity dramatically decreases and proliferation was significantly inhibited in cancer cells. Plays a pivotal role in carcinogenesis.
Gene Name:: TKTL2
Uniprot ID:: Q9H0I9
Molecular weight:: 67876.625

Enzyme Details

6. Sedoheptulokinase

General function:: Involved in phosphotransferase activity, alcohol group as acceptor
Specific function:: Acts as a modulator of macrophage activation through control of glucose metabolism (By similarity).
Gene Name:: SHPK
Uniprot ID:: Q9UHJ6
Molecular weight:: 51504.425

Reactions

Adenosine triphosphate + Sedoheptulose → ADP + D-Sedoheptulose 7-phosphate	details

Showing metabocard for Sedoheptulose (HMDB0003219)

MOL for HMDB0003219 (Sedoheptulose)

3D MOL for HMDB0003219 (Sedoheptulose)

3D SDF for HMDB0003219 (Sedoheptulose)

3D-SDF for HMDB0003219 (Sedoheptulose)

PDB for HMDB0003219 (Sedoheptulose)

3D PDB for HMDB0003219 (Sedoheptulose)

SMILES for HMDB0003219 (Sedoheptulose)

INCHI for HMDB0003219 (Sedoheptulose)

Structure for HMDB0003219 (Sedoheptulose)

3D Structure for HMDB0003219 (Sedoheptulose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions