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Showing metabocard for L-Ribulose (HMDB0003371)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-12 19:46:10 UTC
Update Date2022-09-22 18:34:17 UTC
HMDB IDHMDB0003371
Secondary Accession Numbers
  • HMDB03371
Metabolite Identification
Common NameL-Ribulose
DescriptionL-Ribulose, also known as β-L-ribulose, belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. L-Ribulose is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on L-Ribulose.
Structure
Data?1582752273
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003371 (L-Ribulose)


  Mrv1652309241918532D          

 10 10  0  0  0  0            999 V2000
10000.779010000.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.494110000.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6963 9999.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2705 9999.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4758 9999.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.389710000.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.722310000.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9772 9999.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8022 9999.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.057110000.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10  3  1  6  0  0  0
  9  4  1  1  0  0  0
  8  5  1  1  0  0  0
M  END
Download

3D MOL for HMDB0003371 (L-Ribulose)

HMDB0003371
     RDKit          3D
L-Ribulose
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2857    0.3240   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.5271    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    0.4467    0.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2288    0.6526    1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    1.3468   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    0.9309   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -0.5011    0.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4086   -1.3068   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.8746    0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1779   -1.0592   -1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.1324   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.2585    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.5447    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.8971    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.5597    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    1.0571   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -0.5407    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -2.2423   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.7106    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.6606   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  1
  8 18  1  0
  9 19  1  1
 10 20  1  0
M  END
Download

3D SDF for HMDB0003371 (L-Ribulose)


  Mrv1652309241918532D          

 10 10  0  0  0  0            999 V2000
10000.779010000.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.494110000.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6963 9999.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2705 9999.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4758 9999.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.389710000.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.722310000.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9772 9999.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8022 9999.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.057110000.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10  3  1  6  0  0  0
  9  4  1  1  0  0  0
  8  5  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0003371

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5-/m0/s1

> <INCHI_KEY>
LQXVFWRQNMEDEE-YUPRTTJUSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.13

> <EXACT_MASS>
150.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.523314220028105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-2-(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.1276643760000002

> <ALOGPS_LOGS>
0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.844123223152558

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.292639879315793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450695969467499

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
30.3983

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-2-(hydroxymethyl)oxolane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003371 (L-Ribulose)

HMDB0003371
     RDKit          3D
L-Ribulose
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2857    0.3240   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.5271    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    0.4467    0.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2288    0.6526    1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    1.3468   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    0.9309   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -0.5011    0.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4086   -1.3068   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.8746    0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1779   -1.0592   -1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.1324   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.2585    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.5447    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.8971    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.5597    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    1.0571   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -0.5407    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -2.2423   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.7106    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.6606   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  1
  8 18  1  0
  9 19  1  1
 10 20  1  0
M  END
Download

PDB for HMDB0003371 (L-Ribulose)

HEADER    PROTEIN                                 24-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-19         0                                  
HETATM    1  C   UNK     0    8668.1218668.300   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8669.4568667.532   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8667.9668666.539   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8667.1728664.823   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8663.8218664.838   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8665.5278668.452   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8664.2828667.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.7578666.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8666.2978666.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.7738667.547   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1                                                            
CONECT    3   10                                                            
CONECT    4    9                                                            
CONECT    5    8                                                            
CONECT    6    7   10                                                       
CONECT    7    8    6                                                       
CONECT    8    7    9    5                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9    6    1    3                                             
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0003371 (L-Ribulose)

COMPND    HMDB0003371
HETATM    1  O1  UNL     1      -2.286   0.324  -1.200  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.982   0.527   0.122  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.521   0.447   0.434  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.229   0.653   1.765  1.00  0.00           O  
HETATM    5  O3  UNL     1       0.238   1.347  -0.308  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.542   0.931  -0.263  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.563  -0.501   0.207  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.409  -1.307  -0.519  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.098  -0.875   0.028  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.178  -1.059  -1.321  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.164  -0.132  -1.247  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.490  -0.258   0.735  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.324   1.545   0.397  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.001   0.897   2.321  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.100   1.560   0.464  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.070   1.057  -1.240  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.767  -0.541   1.309  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.045  -2.242  -0.474  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.208  -1.711   0.660  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.550  -0.661  -1.870  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4    5    9
CONECT    4   14
CONECT    5    6
CONECT    6    7   15   16
CONECT    7    8    9   17
CONECT    8   18
CONECT    9   10   19
CONECT   10   20
END
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SMILES for HMDB0003371 (L-Ribulose)

OC[C@]1(O)OC[C@H](O)[C@@H]1O
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INCHI for HMDB0003371 (L-Ribulose)

InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
b-L-RibulofuranoseHMDB
Β-L-ribulofuranoseHMDB
L-Erythro-pentuloseHMDB
Β-L-erythro-2-pentulofuranoseHMDB
Β-L-ribuloseHMDB
beta-L-RibuloseHMDB
beta-L-Erythro-2-pentulofuranoseHMDB
L-RibuloseHMDB
Chemical FormulaC5H10O5
Average Molecular Weight150.13
Monoisotopic Molecular Weight150.052823422
IUPAC Name(2S,3S,4S)-2-(hydroxymethyl)oxolane-2,3,4-triol
Traditional Name(2S,3S,4S)-2-(hydroxymethyl)oxolane-2,3,4-triol
CAS Registry Number130271-85-1
SMILES
OC[C@]1(O)OC[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5-/m0/s1
InChI KeyLQXVFWRQNMEDEE-YUPRTTJUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Oxolane
  • Secondary alcohol
  • Hemiacetal
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1310 g/LALOGPS
logP-2.2ALOGPS
logP-2.1ChemAxon
logS0.94ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.4 m³·mol⁻¹ChemAxon
Polarizability13.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.96530932474
DeepCCS[M-H]-129.80530932474
DeepCCS[M-2H]-164.77530932474
DeepCCS[M+Na]+139.06930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-RibuloseOC[C@]1(O)OC[C@H](O)[C@@H]1O3015.9Standard polar33892256
L-RibuloseOC[C@]1(O)OC[C@H](O)[C@@H]1O1476.3Standard non polar33892256
L-RibuloseOC[C@]1(O)OC[C@H](O)[C@@H]1O1431.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Ribulose,1TMS,isomer #1C[Si](C)(C)OC[C@]1(O)OC[C@H](O)[C@@H]1O1470.7Semi standard non polar33892256
L-Ribulose,1TMS,isomer #2C[Si](C)(C)O[C@@]1(CO)OC[C@H](O)[C@@H]1O1512.4Semi standard non polar33892256
L-Ribulose,1TMS,isomer #3C[Si](C)(C)O[C@H]1CO[C@@](O)(CO)[C@H]1O1488.0Semi standard non polar33892256
L-Ribulose,1TMS,isomer #4C[Si](C)(C)O[C@H]1[C@@H](O)CO[C@@]1(O)CO1491.9Semi standard non polar33892256
L-Ribulose,2TMS,isomer #1C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)OC[C@H](O)[C@@H]1O1543.5Semi standard non polar33892256
L-Ribulose,2TMS,isomer #2C[Si](C)(C)OC[C@]1(O)OC[C@H](O[Si](C)(C)C)[C@@H]1O1522.1Semi standard non polar33892256
L-Ribulose,2TMS,isomer #3C[Si](C)(C)OC[C@]1(O)OC[C@H](O)[C@@H]1O[Si](C)(C)C1533.5Semi standard non polar33892256
L-Ribulose,2TMS,isomer #4C[Si](C)(C)O[C@H]1CO[C@](CO)(O[Si](C)(C)C)[C@H]1O1550.1Semi standard non polar33892256
L-Ribulose,2TMS,isomer #5C[Si](C)(C)O[C@H]1[C@@H](O)CO[C@]1(CO)O[Si](C)(C)C1551.0Semi standard non polar33892256
L-Ribulose,2TMS,isomer #6C[Si](C)(C)O[C@H]1CO[C@@](O)(CO)[C@H]1O[Si](C)(C)C1523.5Semi standard non polar33892256
L-Ribulose,3TMS,isomer #1C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)OC[C@H](O[Si](C)(C)C)[C@@H]1O1594.3Semi standard non polar33892256
L-Ribulose,3TMS,isomer #2C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)OC[C@H](O)[C@@H]1O[Si](C)(C)C1591.6Semi standard non polar33892256
L-Ribulose,3TMS,isomer #3C[Si](C)(C)OC[C@]1(O)OC[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1569.2Semi standard non polar33892256
L-Ribulose,3TMS,isomer #4C[Si](C)(C)O[C@H]1CO[C@](CO)(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1576.3Semi standard non polar33892256
L-Ribulose,4TMS,isomer #1C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)OC[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1597.8Semi standard non polar33892256
L-Ribulose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@]1(O)OC[C@H](O)[C@@H]1O1695.6Semi standard non polar33892256
L-Ribulose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@]1(CO)OC[C@H](O)[C@@H]1O1739.3Semi standard non polar33892256
L-Ribulose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@](O)(CO)[C@H]1O1683.0Semi standard non polar33892256
L-Ribulose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@@]1(O)CO1707.3Semi standard non polar33892256
L-Ribulose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)OC[C@H](O)[C@@H]1O1978.8Semi standard non polar33892256
L-Ribulose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@]1(O)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O1957.4Semi standard non polar33892256
L-Ribulose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@]1(O)OC[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C1980.1Semi standard non polar33892256
L-Ribulose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1CO[C@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]1O2000.0Semi standard non polar33892256
L-Ribulose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@]1(CO)O[Si](C)(C)C(C)(C)C2002.1Semi standard non polar33892256
L-Ribulose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@](O)(CO)[C@H]1O[Si](C)(C)C(C)(C)C1966.2Semi standard non polar33892256
L-Ribulose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2278.8Semi standard non polar33892256
L-Ribulose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)OC[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2266.1Semi standard non polar33892256
L-Ribulose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@]1(O)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2267.0Semi standard non polar33892256
L-Ribulose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1CO[C@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2275.9Semi standard non polar33892256
L-Ribulose,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2519.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Ribulose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Ribulose 10V, Positive-QTOFsplash10-001i-2900000000-d014866a9eaa4bcc1c152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Ribulose 20V, Positive-QTOFsplash10-05fv-9000000000-fac868271cf0145b751c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Ribulose 40V, Positive-QTOFsplash10-052e-9000000000-3310acb8673d3f763bfa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Ribulose 10V, Negative-QTOFsplash10-052b-8900000000-6174ea340f73118a4e712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Ribulose 20V, Negative-QTOFsplash10-056r-9000000000-3155b6a3b975db3bc6262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Ribulose 40V, Negative-QTOFsplash10-052f-9000000000-cc7ea805a3871cd388b52021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023156
KNApSAcK IDC00019543
Chemspider ID8096058
KEGG Compound IDC00508
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRibulose
METLIN IDNot Available
PubChem Compound9920423
PDB ID34V
ChEBI ID16880
Food Biomarker OntologyNot Available
VMH IDRBL_L
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceYasuda, Mari; Kawaguchi, Tomoko. Production method for L-ribulose from ribitol. Jpn. Kokai Tokkyo Koho (1999), 6 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available