Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:39 UTC

Update Date

2022-03-07 02:52:21 UTC

HMDB ID

HMDB0029935

Secondary Accession Numbers

HMDB29935

Metabolite Identification

Common Name

D-manno-2-Heptulose

Description

D-manno-2-Heptulose, also known as mannoketoheptose, 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. Based on a literature review very few articles have been published on D-manno-2-Heptulose.

Structure

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


  Mrv1652303202019002D          

 14 14  0  0  0  0            999 V2000
   -0.6919    1.4053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4064    0.9928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4064    0.1677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6919   -0.2446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0225    0.1677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0225    0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    1.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.6428    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
  1  7  1  1  0  0  0
  5 11  1  0  0  0  0
 11 13  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7 14  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 12  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0029935

> <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-VEIUFWFVSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.182

> <EXACT_MASS>
210.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.14061182184296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,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>
mannoketoheptose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -1.292   2.623   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.625   1.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.625   0.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.292  -0.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.042   0.313   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.042   1.853   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.292   4.163   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.959   2.623   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.959  -0.457   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.292  -1.997   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.376  -0.457   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.042  -1.227   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.709   0.313   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.625   4.933   0.000  0.00  0.00           O+0
CONECT    1    2    7    6                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4   11    6   12                                             
CONECT    6    1    5                                                       
CONECT    7    1   14                                                       
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5   13                                                       
CONECT   12    5                                                            
CONECT   13   11                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0029935
HETATM    1  O1  UNL     1       2.735   1.886  -0.564  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.290   1.443   0.653  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.060   0.583   0.578  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.024   1.218   0.018  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.172   0.482   0.279  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.241   0.271   1.665  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.423   1.206  -0.163  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.347   1.438  -1.542  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.124  -0.887  -0.369  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.861  -0.682  -1.731  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.082  -1.596   0.263  1.00  0.00           C  
HETATM   12  O6  UNL     1       0.216  -2.886  -0.164  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.273  -0.719  -0.127  1.00  0.00           C  
HETATM   14  O7  UNL     1       2.475  -1.324   0.158  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.075   1.833  -1.289  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.105   2.231   1.399  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.102   0.796   1.084  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.783   0.337   1.644  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.958  -0.416   1.819  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.555   2.154   0.359  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.296   0.543  -0.001  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.705   2.353  -1.734  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.057  -1.411  -0.191  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.679  -1.504  -2.216  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.070  -1.498   1.369  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.391  -3.452   0.655  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.171  -0.541  -1.217  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.755  -1.856  -0.636  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
alpha-D-Mannoheptulopyranose	ChEBI
Mannoheptulose	Kegg
a-D-Mannoheptulopyranose	Generator
Α-D-mannoheptulopyranose	Generator
a-D-Manno-heptulopyranose	HMDB
Α-D-manno-heptulopyranose	HMDB
Mannoketoheptose	HMDB
(+)-Mannoheptulose	HMDB
D-Mannoheptulose	HMDB
D-Manno-heptulose	HMDB
alpha-D-Manno-2-heptulopyranose	HMDB
Α-D-manno-2-heptulopyranose	HMDB

Chemical Formula

C₇H₁₄O₇

Average Molecular Weight

210.182

Monoisotopic Molecular Weight

210.073952791

IUPAC Name

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

Traditional Name

mannoketoheptose

CAS Registry Number

60426-75-7

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-VEIUFWFVSA-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

D-manno-heptulose (CHEBI:28657 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	151 - 152 °C	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	916 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	19.14 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]+	144.327	30932474
DeepCCS	[M-H]-	141.96	30932474
DeepCCS	[M-2H]-	176.739	30932474
DeepCCS	[M+Na]+	151.025	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.34 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8021 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	318.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	836.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	316.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	24.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	303.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	237.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	686.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	628.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	949.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	620.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	377.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	404.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-manno-2-Heptulose	OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	3672.1	Standard polar	33892256
D-manno-2-Heptulose	OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	2177.4	Standard non polar	33892256
D-manno-2-Heptulose	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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@](O)(CO)[C@@H](O)[C@H]1O	1933.9	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@](O)(CO)O[C@H](CO)[C@H]1O	1919.2	Semi standard non polar	33892256
D-manno-2-Heptulose,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@](O)(CO)O[C@@H]1CO	1917.7	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@](CO)(O[Si](C)(C)C)[C@@H](O)[C@H]1O	1934.0	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,3TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@](CO)(O[Si](C)(C)C)O[C@@H]1CO	1944.9	Semi standard non polar	33892256
D-manno-2-Heptulose,3TMS,isomer #15	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
D-manno-2-Heptulose,3TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@](CO)(O[Si](C)(C)C)O[C@H](CO)[C@H]1O	1950.1	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@](O)(CO)O[C@H](CO)[C@H]1O[Si](C)(C)C	1910.1	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,4TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@](CO)(O[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C	1997.3	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@](O)(CO)[C@@H](O)[C@H]1O	2186.5	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CO)O[C@H](CO)[C@H]1O	2388.4	Semi standard non polar	33892256
D-manno-2-Heptulose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CO)O[C@@H]1CO	2384.5	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,2TBDMS,isomer #7	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)[C@H]1O	2409.4	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	2636.1	Semi standard non polar	33892256
D-manno-2-Heptulose,3TBDMS,isomer #15	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
D-manno-2-Heptulose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O	2647.3	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CO)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	2630.4	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	2857.4	Semi standard non polar	33892256
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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
D-manno-2-Heptulose,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 - D-manno-2-Heptulose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-manno-2-Heptulose 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 - D-manno-2-Heptulose 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 10V, Negative-QTOF	splash10-0a4i-2290000000-b75209a2ded2569fd90d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 20V, Negative-QTOF	splash10-0a4i-9110000000-469f32ec283b1ab3663a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 40V, Negative-QTOF	splash10-0a4i-9000000000-e748c71d0610471789b6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 10V, Positive-QTOF	splash10-03di-0490000000-2c85b0b40e4eb7c699e1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 20V, Positive-QTOF	splash10-03di-9330000000-154c47472db8afc2b7be	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-manno-2-Heptulose 40V, Positive-QTOF	splash10-0c29-9000000000-947d80d103b7151973d4	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441419

PDB ID

Not Available

ChEBI ID

28657

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for D-manno-2-Heptulose (HMDB0029935)

MOL for HMDB0029935 (D-manno-2-Heptulose)

3D MOL for HMDB0029935 (D-manno-2-Heptulose)

3D SDF for HMDB0029935 (D-manno-2-Heptulose)

3D-SDF for HMDB0029935 (D-manno-2-Heptulose)

PDB for HMDB0029935 (D-manno-2-Heptulose)

3D PDB for HMDB0029935 (D-manno-2-Heptulose)

SMILES for HMDB0029935 (D-manno-2-Heptulose)

INCHI for HMDB0029935 (D-manno-2-Heptulose)

Structure for HMDB0029935 (D-manno-2-Heptulose)

3D Structure for HMDB0029935 (D-manno-2-Heptulose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra