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Showing metabocard for 2-Deoxy-D-ribitol (HMDB0033919)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:41:37 UTC
Update Date2022-03-07 02:53:54 UTC
HMDB IDHMDB0033919
Secondary Accession Numbers
  • HMDB33919
Metabolite Identification
Common Name2-Deoxy-D-ribitol
Description2-Deoxy-D-ribitol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 2-Deoxy-D-ribitol has been detected, but not quantified in, herbs and spices. This could make 2-deoxy-D-ribitol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Deoxy-D-ribitol.
Structure
Data?1563862481
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033919 (2-Deoxy-D-ribitol)


  Mrv0541 05061307262D          

  9  8  0  0  0  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0033919 (2-Deoxy-D-ribitol)

HMDB0033919
     RDKit          3D
2-Deoxy-D-ribitol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.5039    1.3389    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.2339   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.7522   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.2392    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -1.3424    0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.1822   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    1.2513   -1.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    0.4362   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.6772    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.7876   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    0.6115   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.2875   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -1.7030   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -1.0265    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    0.5835    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -2.1705    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.6514   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    1.2397   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.2803    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.6248   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -0.7197    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0033919 (2-Deoxy-D-ribitol)


  Mrv0541 05061307262D          

  9  8  0  0  0  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033919

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2

> <INCHI_KEY>
ZDAWZDFBPUUDAY-UHFFFAOYSA-N

> <FORMULA>
C5H12O4

> <MOLECULAR_WEIGHT>
136.1464

> <EXACT_MASS>
136.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.570913208154147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane-1,2,3,5-tetrol

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.4093892256666667

> <ALOGPS_LOGS>
0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.774029649733851

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.322948320223091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.411323925734572

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
31.343999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentane-1,2,3,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033919 (2-Deoxy-D-ribitol)

HMDB0033919
     RDKit          3D
2-Deoxy-D-ribitol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.5039    1.3389    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.2339   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.7522   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.2392    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -1.3424    0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.1822   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    1.2513   -1.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    0.4362   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.6772    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.7876   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    0.6115   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.2875   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -1.7030   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -1.0265    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    0.5835    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -2.1705    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.6514   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    1.2397   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.2803    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.6248   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -0.7197    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0033919 (2-Deoxy-D-ribitol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.516  -0.564   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.518  -0.564   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.851   0.976   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    5    8                                                  
CONECT    5    3    4    9                                                  
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0033919 (2-Deoxy-D-ribitol)

COMPND    HMDB0033919
HETATM    1  O1  UNL     1      -2.504   1.339   0.112  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.266   0.234  -0.704  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.351  -0.752  -0.044  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.001  -0.239   0.320  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.661  -1.342   0.920  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.844   0.182  -0.837  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.284   1.251  -1.472  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.281   0.436  -0.403  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.816  -0.677   0.241  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.313   1.788  -0.283  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.939   0.612  -1.674  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.269  -0.288  -0.772  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.278  -1.703  -0.594  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.853  -1.026   0.933  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.065   0.583   1.032  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.405  -2.170   0.431  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.918  -0.651  -1.596  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.550   1.240  -2.427  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.352   1.280   0.315  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.915   0.625  -1.290  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.811  -0.720   0.127  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    6   15
CONECT    5   16
CONECT    6    7    8   17
CONECT    7   18
CONECT    8    9   19   20
CONECT    9   21
END
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SMILES for HMDB0033919 (2-Deoxy-D-ribitol)

OCCC(O)C(O)CO
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INCHI for HMDB0033919 (2-Deoxy-D-ribitol)

InChI=1S/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H12O4
Average Molecular Weight136.1464
Monoisotopic Molecular Weight136.073558872
IUPAC Namepentane-1,2,3,5-tetrol
Traditional Namepentane-1,2,3,5-tetrol
CAS Registry NumberNot Available
SMILES
OCCC(O)C(O)CO
InChI Identifier
InChI=1S/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2
InChI KeyZDAWZDFBPUUDAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
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 Solubility669 g/LALOGPS
logP-2ALOGPS
logP-2.4ChemAxon
logS0.69ALOGPS
pKa (Strongest Acidic)13.32ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.34 m³·mol⁻¹ChemAxon
Polarizability13.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.75431661259
DarkChem[M-H]-122.72331661259
DeepCCS[M+H]+128.04930932474
DeepCCS[M-H]-125.33330932474
DeepCCS[M-2H]-161.87330932474
DeepCCS[M+Na]+136.53530932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.432859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-131.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.1.14 minutes32390414
Predicted by Siyang on May 30, 20229.1457 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.48 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid310.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid599.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid299.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid40.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid180.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid59.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid280.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid223.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)671.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid568.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid777.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid232.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate650.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA361.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water315.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Deoxy-D-ribitolOCCC(O)C(O)CO2788.6Standard polar33892256
2-Deoxy-D-ribitolOCCC(O)C(O)CO1452.1Standard non polar33892256
2-Deoxy-D-ribitolOCCC(O)C(O)CO1411.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Deoxy-D-ribitol,1TMS,isomer #1C[Si](C)(C)OCCC(O)C(O)CO1445.3Semi standard non polar33892256
2-Deoxy-D-ribitol,1TMS,isomer #2C[Si](C)(C)OC(CCO)C(O)CO1428.5Semi standard non polar33892256
2-Deoxy-D-ribitol,1TMS,isomer #3C[Si](C)(C)OC(CO)C(O)CCO1437.1Semi standard non polar33892256
2-Deoxy-D-ribitol,1TMS,isomer #4C[Si](C)(C)OCC(O)C(O)CCO1439.1Semi standard non polar33892256
2-Deoxy-D-ribitol,2TMS,isomer #1C[Si](C)(C)OCCC(O[Si](C)(C)C)C(O)CO1512.4Semi standard non polar33892256
2-Deoxy-D-ribitol,2TMS,isomer #2C[Si](C)(C)OCCC(O)C(CO)O[Si](C)(C)C1539.5Semi standard non polar33892256
2-Deoxy-D-ribitol,2TMS,isomer #3C[Si](C)(C)OCCC(O)C(O)CO[Si](C)(C)C1552.9Semi standard non polar33892256
2-Deoxy-D-ribitol,2TMS,isomer #4C[Si](C)(C)OC(CO)C(CCO)O[Si](C)(C)C1508.1Semi standard non polar33892256
2-Deoxy-D-ribitol,2TMS,isomer #5C[Si](C)(C)OCC(O)C(CCO)O[Si](C)(C)C1529.7Semi standard non polar33892256
2-Deoxy-D-ribitol,2TMS,isomer #6C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CCO1532.9Semi standard non polar33892256
2-Deoxy-D-ribitol,3TMS,isomer #1C[Si](C)(C)OCCC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1582.7Semi standard non polar33892256
2-Deoxy-D-ribitol,3TMS,isomer #2C[Si](C)(C)OCCC(O[Si](C)(C)C)C(O)CO[Si](C)(C)C1588.1Semi standard non polar33892256
2-Deoxy-D-ribitol,3TMS,isomer #3C[Si](C)(C)OCCC(O)C(CO[Si](C)(C)C)O[Si](C)(C)C1606.9Semi standard non polar33892256
2-Deoxy-D-ribitol,3TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(CCO)O[Si](C)(C)C1575.0Semi standard non polar33892256
2-Deoxy-D-ribitol,4TMS,isomer #1C[Si](C)(C)OCCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1588.6Semi standard non polar33892256
2-Deoxy-D-ribitol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC(O)C(O)CO1686.7Semi standard non polar33892256
2-Deoxy-D-ribitol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CCO)C(O)CO1672.1Semi standard non polar33892256
2-Deoxy-D-ribitol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CO)C(O)CCO1672.4Semi standard non polar33892256
2-Deoxy-D-ribitol,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C(O)CCO1666.5Semi standard non polar33892256
2-Deoxy-D-ribitol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(O)CO1967.1Semi standard non polar33892256
2-Deoxy-D-ribitol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCCC(O)C(CO)O[Si](C)(C)C(C)(C)C1967.0Semi standard non polar33892256
2-Deoxy-D-ribitol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCCC(O)C(O)CO[Si](C)(C)C(C)(C)C1976.7Semi standard non polar33892256
2-Deoxy-D-ribitol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CO)C(CCO)O[Si](C)(C)C(C)(C)C1953.2Semi standard non polar33892256
2-Deoxy-D-ribitol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O)C(CCO)O[Si](C)(C)C(C)(C)C1961.3Semi standard non polar33892256
2-Deoxy-D-ribitol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CCO1964.9Semi standard non polar33892256
2-Deoxy-D-ribitol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C2202.3Semi standard non polar33892256
2-Deoxy-D-ribitol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C2209.1Semi standard non polar33892256
2-Deoxy-D-ribitol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCCC(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2215.2Semi standard non polar33892256
2-Deoxy-D-ribitol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CCO)O[Si](C)(C)C(C)(C)C2197.0Semi standard non polar33892256
2-Deoxy-D-ribitol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2423.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxy-D-ribitol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-839920e63ae81833c8432017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxy-D-ribitol GC-MS (4 TMS) - 70eV, Positivesplash10-0a4r-8239400000-e124927e21f7d46072cc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxy-D-ribitol 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 - 2-Deoxy-D-ribitol 10V, Positive-QTOFsplash10-014r-1900000000-1d6f0c49719625480ec02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 20V, Positive-QTOFsplash10-0002-9400000000-930d72de6d5f26e844ff2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 40V, Positive-QTOFsplash10-0pba-9200000000-cfcf887fe98d3efc39ae2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 10V, Negative-QTOFsplash10-000i-3900000000-2700ddc4f5cfbb58b2702015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 20V, Negative-QTOFsplash10-0551-9300000000-9cbfd49729ae70e723c72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 40V, Negative-QTOFsplash10-0abm-9000000000-2c75d0978b923b706f822015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 10V, Negative-QTOFsplash10-0a4r-9600000000-27094c8c9dff7a6077d52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 20V, Negative-QTOFsplash10-0a4i-9000000000-7d8d0517d4705455e2572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 40V, Negative-QTOFsplash10-052f-9000000000-fe53649d05e8056353de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 10V, Positive-QTOFsplash10-0uxr-7900000000-f1f7bfd37043335b02c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 20V, Positive-QTOFsplash10-0k92-9300000000-2e0d55e703bfc59cd5da2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 40V, Positive-QTOFsplash10-0005-9000000000-60ddf91bc24f49a7d70c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012117
KNApSAcK IDC00055565
Chemspider ID218353
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound249377
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .