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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 21:14:44 UTC

Update Date

2023-02-21 17:29:47 UTC

HMDB ID

HMDB0060267

Secondary Accession Numbers

HMDB60267

Metabolite Identification

Common Name

L-Fuculose

Description

L-Fuculose belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. L-Fuculose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

  Mrv0541 05301209342D          

 14 13  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  6  0  0  0
  9  4  2  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
  3 12  1  6  0  0  0
  5 13  1  6  0  0  0
  6 14  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060267

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1

> <INCHI_KEY>
QZNPNKJXABGCRC-LFRDXLMFSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.47584313213899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S)-1,3,4,5-tetrahydroxyhexan-2-one

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.2201219253333333

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868998423237066

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.471629095473586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0542936306726167

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
36.0181

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-fuculose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4    7                                                       
CONECT    3    1    5    8   12                                             
CONECT    4    2    6    9                                                  
CONECT    5    3    6   10   13                                             
CONECT    6    4    5   11   14                                             
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Deoxy-L-lyxo-hex-2-ulose	ChEBI
6-Deoxy-L-tagatose	Kegg
Fuculose	HMDB

Chemical Formula

C₆H₁₂O₅

Average Molecular Weight

164.1565

Monoisotopic Molecular Weight

164.068473494

IUPAC Name

(3R,4R,5S)-1,3,4,5-tetrahydroxyhexan-2-one

Traditional Name

L-fuculose

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO

InChI Identifier

InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1

InChI Key

QZNPNKJXABGCRC-LFRDXLMFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Acyloin
Beta-hydroxy ketone
Monosaccharide
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Polyol
Primary alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

deoxyketohexose (CHEBI:17617 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060267)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fucose and Rhamnose Degradation (PathBank: SMP0000846)

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
Water Solubility	388 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.2	ChemAxon
logS	0.37	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	36.02 m³·mol⁻¹	ChemAxon
Polarizability	15.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.494	31661259
DarkChem	[M-H]-	132.37	31661259
DeepCCS	[M+H]+	138.621	30932474
DeepCCS	[M-H]-	136.242	30932474
DeepCCS	[M-2H]-	169.724	30932474
DeepCCS	[M+Na]+	144.612	30932474
AllCCS	[M+H]+	137.7	32859911
AllCCS	[M+H-H2O]+	133.7	32859911
AllCCS	[M+NH4]+	141.3	32859911
AllCCS	[M+Na]+	142.4	32859911
AllCCS	[M-H]-	129.1	32859911
AllCCS	[M+Na-2H]-	130.9	32859911
AllCCS	[M+HCOO]-	132.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Fuculose	[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO	2894.6	Standard polar	33892256
L-Fuculose	[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO	1396.1	Standard non polar	33892256
L-Fuculose	[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO	1400.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Fuculose,1TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)C(=O)CO	1473.9	Semi standard non polar	33892256
L-Fuculose,1TMS,isomer #2	C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)CO	1445.4	Semi standard non polar	33892256
L-Fuculose,1TMS,isomer #3	C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)CO	1440.1	Semi standard non polar	33892256
L-Fuculose,1TMS,isomer #4	C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO[Si](C)(C)C	1508.8	Semi standard non polar	33892256
L-Fuculose,1TMS,isomer #5	C[C@H](O)[C@@H](O)C(O)=C(CO)O[Si](C)(C)C	1552.1	Semi standard non polar	33892256
L-Fuculose,1TMS,isomer #6	C[C@H](O)[C@@H](O)[C@@H](O)C(=CO)O[Si](C)(C)C	1557.5	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)CO	1554.9	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #10	C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	1558.4	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #11	C[C@H](O)[C@@H](O)C(O[Si](C)(C)C)=C(CO)O[Si](C)(C)C	1574.9	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #12	C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1575.4	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #13	C[C@H](O)[C@@H](O)C(O)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1627.0	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #14	C[C@H](O)[C@@H](O)[C@@H](O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1635.9	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)CO	1551.7	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)C(=O)CO[Si](C)(C)C	1605.0	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@@H](O)C(O)=C(CO)O[Si](C)(C)C	1624.6	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #5	C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)C(=CO)O[Si](C)(C)C	1621.3	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #6	C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)CO	1527.8	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #7	C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)CO[Si](C)(C)C	1570.0	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #8	C[C@H](O)[C@@H](O[Si](C)(C)C)C(O)=C(CO)O[Si](C)(C)C	1614.5	Semi standard non polar	33892256
L-Fuculose,2TMS,isomer #9	C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=CO)O[Si](C)(C)C	1597.8	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)CO	1633.6	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #10	C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	1626.3	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #11	C[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO)O[Si](C)(C)C	1660.1	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #12	C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1660.0	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #13	C[C@H](O)[C@@H](O[Si](C)(C)C)C(O)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1739.4	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #14	C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1727.0	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #15	C[C@H](O)[C@@H](O)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1679.2	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #16	C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1686.2	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)CO[Si](C)(C)C	1650.6	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)=C(CO)O[Si](C)(C)C	1715.2	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=CO)O[Si](C)(C)C	1688.5	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #5	C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	1648.5	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #6	C[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)=C(CO)O[Si](C)(C)C	1659.7	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #7	C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1674.4	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #8	C[C@H](O[Si](C)(C)C)[C@@H](O)C(O)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1749.0	Semi standard non polar	33892256
L-Fuculose,3TMS,isomer #9	C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1738.0	Semi standard non polar	33892256
L-Fuculose,4TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	1670.7	Semi standard non polar	33892256
L-Fuculose,4TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO)O[Si](C)(C)C	1735.8	Semi standard non polar	33892256
L-Fuculose,4TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1728.3	Semi standard non polar	33892256
L-Fuculose,4TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1815.5	Semi standard non polar	33892256
L-Fuculose,4TMS,isomer #5	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1800.4	Semi standard non polar	33892256
L-Fuculose,4TMS,isomer #6	C[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1750.6	Semi standard non polar	33892256
L-Fuculose,4TMS,isomer #7	C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1777.8	Semi standard non polar	33892256
L-Fuculose,4TMS,isomer #8	C[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1743.0	Semi standard non polar	33892256
L-Fuculose,4TMS,isomer #9	C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1757.8	Semi standard non polar	33892256
L-Fuculose,5TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1805.0	Semi standard non polar	33892256
L-Fuculose,5TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1777.5	Standard non polar	33892256
L-Fuculose,5TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1672.3	Standard polar	33892256
L-Fuculose,5TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1832.0	Semi standard non polar	33892256
L-Fuculose,5TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1743.9	Standard non polar	33892256
L-Fuculose,5TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	1724.5	Standard polar	33892256
L-Fuculose,1TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)C(=O)CO	1743.9	Semi standard non polar	33892256
L-Fuculose,1TBDMS,isomer #2	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)CO	1713.1	Semi standard non polar	33892256
L-Fuculose,1TBDMS,isomer #3	C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO	1703.2	Semi standard non polar	33892256
L-Fuculose,1TBDMS,isomer #4	C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO[Si](C)(C)C(C)(C)C	1748.9	Semi standard non polar	33892256
L-Fuculose,1TBDMS,isomer #5	C[C@H](O)[C@@H](O)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	1813.4	Semi standard non polar	33892256
L-Fuculose,1TBDMS,isomer #6	C[C@H](O)[C@@H](O)[C@@H](O)C(=CO)O[Si](C)(C)C(C)(C)C	1805.2	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)CO	2024.0	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #10	C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	2017.3	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #11	C[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2063.2	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #12	C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2034.8	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #13	C[C@H](O)[C@@H](O)C(O)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2091.2	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #14	C[C@H](O)[C@@H](O)[C@@H](O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2095.2	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO	2025.5	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)C(=O)CO[Si](C)(C)C(C)(C)C	2054.3	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	2097.2	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)C(=CO)O[Si](C)(C)C(C)(C)C	2091.4	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #6	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO	2022.4	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #7	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)CO[Si](C)(C)C(C)(C)C	2035.1	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #8	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	2105.8	Semi standard non polar	33892256
L-Fuculose,2TBDMS,isomer #9	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=CO)O[Si](C)(C)C(C)(C)C	2063.5	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #1	C[C@H](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(=O)CO	2299.3	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #10	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	2315.0	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #11	C[C@H](O)[C@@H](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	2357.2	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #12	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2320.9	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #13	C[C@H](O)[C@@H](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	2385.9	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #14	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2370.6	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #15	C[C@H](O)[C@@H](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	2345.1	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #16	C[C@H](O)[C@@H](O)[C@@H](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	2328.5	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)CO[Si](C)(C)C(C)(C)C	2330.6	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	2370.8	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=CO)O[Si](C)(C)C(C)(C)C	2336.4	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	2325.7	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #6	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2357.5	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #7	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2323.3	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #8	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2384.6	Semi standard non polar	33892256
L-Fuculose,3TBDMS,isomer #9	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2384.2	Semi standard non polar	33892256
L-Fuculose,4TBDMS,isomer #1	C[C@H](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(=O)CO[Si](C)(C)C(C)(C)C	2569.7	Semi standard non polar	33892256
L-Fuculose,4TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2597.6	Semi standard non polar	33892256
L-Fuculose,4TBDMS,isomer #3	C[C@H](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(=CO)O[Si](C)(C)C(C)(C)C	2593.3	Semi standard non polar	33892256
L-Fuculose,4TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2639.7	Semi standard non polar	33892256
L-Fuculose,4TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2622.9	Semi standard non polar	33892256
L-Fuculose,4TBDMS,isomer #6	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2605.5	Semi standard non polar	33892256
L-Fuculose,4TBDMS,isomer #7	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](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	2594.4	Semi standard non polar	33892256
L-Fuculose,4TBDMS,isomer #8	C[C@H](O)[C@@H](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	2595.0	Semi standard non polar	33892256
L-Fuculose,4TBDMS,isomer #9	C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2578.2	Semi standard non polar	33892256
L-Fuculose,5TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2819.0	Semi standard non polar	33892256
L-Fuculose,5TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2641.6	Standard non polar	33892256
L-Fuculose,5TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2297.0	Standard polar	33892256
L-Fuculose,5TBDMS,isomer #2	C[C@H](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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2822.6	Semi standard non polar	33892256
L-Fuculose,5TBDMS,isomer #2	C[C@H](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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2640.1	Standard non polar	33892256
L-Fuculose,5TBDMS,isomer #2	C[C@H](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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2299.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Fuculose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9100000000-cf8e670799ffd3eba856	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Fuculose GC-MS (4 TMS) - 70eV, Positive	splash10-0fhi-5926400000-84b8394b0979399eb91c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Fuculose 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 - L-Fuculose 10V, Positive-QTOF	splash10-014j-2900000000-4fea56d8ac6e1f9c39f5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 20V, Positive-QTOF	splash10-0a6r-9200000000-1970754062af802fdcc1	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 40V, Positive-QTOF	splash10-0a4i-9000000000-c31c6727c566e780cfc0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 10V, Negative-QTOF	splash10-0k9i-9600000000-e099358e8071a9159c2f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 20V, Negative-QTOF	splash10-0abi-9200000000-df6af27b57ded6f02536	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 40V, Negative-QTOF	splash10-0a4i-9000000000-70d5c6dd38db6d9ac9ab	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 10V, Positive-QTOF	splash10-004i-3900000000-2afa12a48ce45199190c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 20V, Positive-QTOF	splash10-0a4i-9000000000-588d79f5053524d63f63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 40V, Positive-QTOF	splash10-0007-9000000000-27d8b5b47307b9601e16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 10V, Negative-QTOF	splash10-0a4i-9300000000-771b9637362d29b99550	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 20V, Negative-QTOF	splash10-0a4i-9000000000-4b8c3982888760ed6a16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Fuculose 40V, Negative-QTOF	splash10-0a4i-9000000000-21cd1cdbd105ca2d1adb	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

C00019650

Chemspider ID

5256704

KEGG Compound ID

C01721

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fuculose

METLIN ID

Not Available

PubChem Compound

6857362

PDB ID

CVU

ChEBI ID

17617

Food Biomarker Ontology

Not Available

VMH ID

HC00832

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
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Showing metabocard for L-Fuculose (HMDB0060267)

MOL for HMDB0060267 (L-Fuculose)

3D MOL for HMDB0060267 (L-Fuculose)

3D SDF for HMDB0060267 (L-Fuculose)

3D-SDF for HMDB0060267 (L-Fuculose)

PDB for HMDB0060267 (L-Fuculose)

3D PDB for HMDB0060267 (L-Fuculose)

SMILES for HMDB0060267 (L-Fuculose)

INCHI for HMDB0060267 (L-Fuculose)

Structure for HMDB0060267 (L-Fuculose)

3D Structure for HMDB0060267 (L-Fuculose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra