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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:33:42 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254327

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mannoheptulose

Description

1,3,4,5,6,7-hexahydroxyheptan-2-one belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity. 1,3,4,5,6,7-hexahydroxyheptan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Mannoheptulose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mannoheptulose 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

Untitled A4 Document-1
  Mrv1652302102020392D          

 14 13  0  0  0  0            999 V2000
   -1.7862   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254327

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
HSNZZMHEPUFJNZ-UHFFFAOYSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.1819

> <EXACT_MASS>
210.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00904115480853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5,6,7-hexahydroxyheptan-2-one

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.8973668339999996

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.265927956358581

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.913410871547823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742199929740236

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
43.5243

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-manno-heptulose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled A4 Document-1                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  O   UNK     0      -3.334  -4.235   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.334  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001   1.925   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.334   2.695   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.667   4.235   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.667  -2.695   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.334   0.385   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.001   2.695   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.667  -0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    6                                                            
CONECT   14    5                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0254327
HETATM    1  O1  UNL     1       0.961   1.533   1.088  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.708   0.756   0.491  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.121   0.776   0.930  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.919  -0.117   0.227  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.273  -0.137  -0.576  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.369  -0.868  -1.021  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.224  -1.128  -0.163  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.760  -1.917   0.854  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.041  -0.522   0.338  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.910  -1.559   0.673  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.736   0.378  -0.630  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.120  -0.249  -1.800  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.015   0.868   0.044  1.00  0.00           C  
HETATM   14  O7  UNL     1      -2.708   1.510   1.229  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.233   0.521   2.008  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.547   1.785   0.750  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.753   0.277  -0.068  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.954   0.474  -1.456  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.405  -1.733  -0.561  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.012  -1.783  -1.014  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.295  -1.756   1.726  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.868   0.055   1.271  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.736  -2.362   0.105  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.152   1.282  -0.890  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.966   0.077  -2.172  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.635   1.476  -0.638  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.586  -0.063   0.296  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.061   2.426   1.268  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4   15   16
CONECT    4   17
CONECT    5    6    7   18
CONECT    6   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   13   24
CONECT   12   25
CONECT   13   14   26   27
CONECT   14   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
altro-Heptulose	HMDB
D-altro-2-Heptulose	HMDB
D-altro-Hept-2-ulose	HMDB
Volemulose	HMDB
Sedoheptulose, 1,3-di-(13)O-labeled	MeSH, HMDB

Chemical Formula

C₇H₁₄O₇

Average Molecular Weight

210.1819

Monoisotopic Molecular Weight

210.073952802

IUPAC Name

1,3,4,5,6,7-hexahydroxyheptan-2-one

Traditional Name

D-manno-heptulose

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(O)C(=O)CO

InChI Identifier

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

InChI Key

HSNZZMHEPUFJNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Heptoses

Alternative Parents

Substituents

Heptose monosaccharide
Beta-hydroxy ketone
Acyloin
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a D-heptose (SEDOHEPTULOSE )

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	-2.4	ALOGPS
logP	-3.9	ChemAxon
logS	0.03	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.52 m³·mol⁻¹	ChemAxon
Polarizability	19.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	140.351	30932474
DeepCCS	[M-H]-	136.754	30932474
DeepCCS	[M-2H]-	174.011	30932474
DeepCCS	[M+Na]+	149.549	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	149.2	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	138.1	32859911
AllCCS	[M+Na-2H]-	138.8	32859911
AllCCS	[M+HCOO]-	139.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MANNOHEPTULOSE	OCC(O)C(O)C(O)C(O)C(=O)CO	3921.3	Standard polar	33892256
MANNOHEPTULOSE	OCC(O)C(O)C(O)C(O)C(=O)CO	1876.9	Standard non polar	33892256
MANNOHEPTULOSE	OCC(O)C(O)C(O)C(O)C(=O)CO	1906.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MANNOHEPTULOSE,4TMS,isomer #28	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2210.0	Semi standard non polar	33892256
MANNOHEPTULOSE,4TMS,isomer #28	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2052.6	Standard non polar	33892256
MANNOHEPTULOSE,4TMS,isomer #28	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2568.5	Standard polar	33892256
MANNOHEPTULOSE,4TMS,isomer #30	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C	2192.2	Semi standard non polar	33892256
MANNOHEPTULOSE,4TMS,isomer #30	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C	2042.2	Standard non polar	33892256
MANNOHEPTULOSE,4TMS,isomer #30	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C	2534.2	Standard polar	33892256
MANNOHEPTULOSE,4TMS,isomer #51	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2193.7	Semi standard non polar	33892256
MANNOHEPTULOSE,4TMS,isomer #51	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2031.7	Standard non polar	33892256
MANNOHEPTULOSE,4TMS,isomer #51	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2539.0	Standard polar	33892256
MANNOHEPTULOSE,5TMS,isomer #14	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2152.3	Semi standard non polar	33892256
MANNOHEPTULOSE,5TMS,isomer #14	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2106.3	Standard non polar	33892256
MANNOHEPTULOSE,5TMS,isomer #14	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2429.6	Standard polar	33892256
MANNOHEPTULOSE,5TMS,isomer #16	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2147.0	Semi standard non polar	33892256
MANNOHEPTULOSE,5TMS,isomer #16	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2093.1	Standard non polar	33892256
MANNOHEPTULOSE,5TMS,isomer #16	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2387.7	Standard polar	33892256
MANNOHEPTULOSE,5TMS,isomer #32	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2139.4	Semi standard non polar	33892256
MANNOHEPTULOSE,5TMS,isomer #32	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2078.6	Standard non polar	33892256
MANNOHEPTULOSE,5TMS,isomer #32	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2356.5	Standard polar	33892256
MANNOHEPTULOSE,5TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2128.9	Semi standard non polar	33892256
MANNOHEPTULOSE,5TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2104.9	Standard non polar	33892256
MANNOHEPTULOSE,5TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2406.6	Standard polar	33892256
MANNOHEPTULOSE,7TMS,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(CO[Si](C)(C)C)O[Si](C)(C)C	2140.9	Semi standard non polar	33892256
MANNOHEPTULOSE,7TMS,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(CO[Si](C)(C)C)O[Si](C)(C)C	2211.2	Standard non polar	33892256
MANNOHEPTULOSE,7TMS,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(CO[Si](C)(C)C)O[Si](C)(C)C	2159.2	Standard polar	33892256
MANNOHEPTULOSE,7TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2132.8	Semi standard non polar	33892256
MANNOHEPTULOSE,7TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2224.3	Standard non polar	33892256
MANNOHEPTULOSE,7TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2194.9	Standard polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)CO	2716.6	Semi standard non polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)CO	2519.3	Standard non polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)CO	2806.1	Standard polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2807.6	Semi standard non polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2548.6	Standard non polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2940.6	Standard polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2767.5	Semi standard non polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2564.4	Standard non polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2905.6	Standard polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2807.5	Semi standard non polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2547.0	Standard non polar	33892256
MANNOHEPTULOSE,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2960.3	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,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)CO	2927.3	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,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)CO	2713.5	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,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)CO	2716.4	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #41	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(CO)O[Si](C)(C)C(C)(C)C	2999.4	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #41	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(CO)O[Si](C)(C)C(C)(C)C	2714.6	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #41	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(CO)O[Si](C)(C)C(C)(C)C	2773.6	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #42	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(CO)O[Si](C)(C)C(C)(C)C	2988.8	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #42	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(CO)O[Si](C)(C)C(C)(C)C	2790.9	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #42	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(CO)O[Si](C)(C)C(C)(C)C	2818.8	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3018.0	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2778.4	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2830.1	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3036.2	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2758.3	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2882.3	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #53	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2979.6	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #53	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2733.1	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #53	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2837.5	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #54	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)CO	2947.7	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #54	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)CO	2715.6	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #54	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)CO	2818.1	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #55	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2954.8	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #55	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2729.8	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #55	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2859.0	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	3020.2	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	2782.8	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	2818.7	Standard polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO)O[Si](C)(C)C(C)(C)C	3005.1	Semi standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO)O[Si](C)(C)C(C)(C)C	2833.4	Standard non polar	33892256
MANNOHEPTULOSE,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO)O[Si](C)(C)C(C)(C)C	2866.6	Standard polar	33892256
MANNOHEPTULOSE,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[Si](C)(C)C(C)(C)C)C(=O)CO	3112.1	Semi standard non polar	33892256
MANNOHEPTULOSE,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[Si](C)(C)C(C)(C)C)C(=O)CO	2917.6	Standard non polar	33892256
MANNOHEPTULOSE,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[Si](C)(C)C(C)(C)C)C(=O)CO	2675.3	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3194.5	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2983.9	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2807.9	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3194.6	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2977.3	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2848.8	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #16	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)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3163.4	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #16	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)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2958.5	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #16	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)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2822.9	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3195.5	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2972.0	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2832.3	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #23	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3185.3	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #23	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2959.7	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #23	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2804.9	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #25	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3149.6	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #25	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2954.9	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #25	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2818.4	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #27	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[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3157.9	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #27	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[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2910.8	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #27	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[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2747.2	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #28	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[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3141.1	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #28	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[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2990.4	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #28	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[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2771.5	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #3	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(CO)O[Si](C)(C)C(C)(C)C	3189.2	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #3	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(CO)O[Si](C)(C)C(C)(C)C	2970.9	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #3	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(CO)O[Si](C)(C)C(C)(C)C	2781.9	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3188.2	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2959.0	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2826.9	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #32	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3176.9	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #32	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2945.1	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #32	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2798.1	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #33	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(CO)O[Si](C)(C)C(C)(C)C	3172.7	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #33	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(CO)O[Si](C)(C)C(C)(C)C	2931.8	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #33	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(CO)O[Si](C)(C)C(C)(C)C	2770.7	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #34	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3171.1	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #34	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2949.5	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #34	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2812.2	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #35	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[Si](C)(C)C(C)(C)C)C(O)CO	3125.6	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #35	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[Si](C)(C)C(C)(C)C)C(O)CO	2920.3	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #35	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[Si](C)(C)C(C)(C)C)C(O)CO	2773.7	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #36	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)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3120.1	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #36	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)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2939.0	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #36	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)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2803.2	Standard polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #4	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(=CO)O[Si](C)(C)C(C)(C)C	3169.2	Semi standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #4	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(=CO)O[Si](C)(C)C(C)(C)C	3026.8	Standard non polar	33892256
MANNOHEPTULOSE,5TBDMS,isomer #4	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(=CO)O[Si](C)(C)C(C)(C)C	2805.5	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #10	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[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3341.7	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #10	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[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3132.5	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #10	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[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2813.8	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,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)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3327.2	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,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)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3166.6	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,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)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2831.2	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #12	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[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3329.7	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #12	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[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3121.5	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #12	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[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2806.6	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #13	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)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	3313.5	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #13	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)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	3154.0	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #13	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)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	2823.9	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	3323.1	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	3115.3	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2793.5	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3291.6	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3197.5	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2803.0	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.3	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3180.5	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2852.6	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #7	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3328.7	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #7	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3169.7	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #7	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)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2831.1	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #8	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(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3345.1	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #8	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(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3136.8	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #8	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(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2818.2	Standard polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #9	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3318.2	Semi standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #9	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3172.3	Standard non polar	33892256
MANNOHEPTULOSE,6TBDMS,isomer #9	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)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2842.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-9500000000-654f69f6c931cc1ce861	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (6 TMS) - 70eV, Positive	splash10-004i-4200179000-bcb63851bddf36891fb2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannoheptulose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mannoheptulose Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-03di-0490000000-630d8c36c508e095915a	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mannoheptulose Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-004i-9100000000-bb285bc9b51a479a9bd4	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mannoheptulose Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-07xr-9100000000-fe7ae48092a9feb86e6f	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 10V, Positive-QTOF	splash10-03di-4890000000-de864d6b52cf2915034d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 20V, Positive-QTOF	splash10-03di-9300000000-9f02301f86e653ed6635	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 40V, Positive-QTOF	splash10-08fr-9100000000-3e8b16c4d5925087b599	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 10V, Negative-QTOF	splash10-0ap4-9820000000-5c6ebc4e0e5aaadffdda	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 20V, Negative-QTOF	splash10-0cdu-9400000000-0dc5533e380eda3a379e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 40V, Negative-QTOF	splash10-0a4l-9100000000-dacc8fdb74c2e64e2ced	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 10V, Positive-QTOF	splash10-03dl-5950000000-96687c5936eb794d75d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 20V, Positive-QTOF	splash10-00di-9200000000-b63a21b4902181648246	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 40V, Positive-QTOF	splash10-03di-9100000000-62e2c8e130293baddb25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 10V, Negative-QTOF	splash10-0a4i-8970000000-54bf8befada913dc3d74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 20V, Negative-QTOF	splash10-0a4i-9000000000-150c650d36d70f69b6f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannoheptulose 40V, Negative-QTOF	splash10-0a4i-9000000000-94eb6569e6a4d90f8fc1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	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

102926

PDB ID

Not Available

ChEBI ID

Not Available

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)

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 Mannoheptulose (HMDB0254327)

MOL for HMDB0254327 (Mannoheptulose)

3D MOL for HMDB0254327 (Mannoheptulose)

3D SDF for HMDB0254327 (Mannoheptulose)

3D-SDF for HMDB0254327 (Mannoheptulose)

PDB for HMDB0254327 (Mannoheptulose)

3D PDB for HMDB0254327 (Mannoheptulose)

SMILES for HMDB0254327 (Mannoheptulose)

INCHI for HMDB0254327 (Mannoheptulose)

Structure for HMDB0254327 (Mannoheptulose)

3D Structure for HMDB0254327 (Mannoheptulose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra