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Showing metabocard for 1-Deoxy-D-ribitol (HMDB0041486)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:36 UTC
Update Date2022-03-07 02:57:02 UTC
HMDB IDHMDB0041486
Secondary Accession Numbers
  • HMDB41486
Metabolite Identification
Common Name1-Deoxy-D-ribitol
Description1-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). 1-Deoxy-D-ribitol has been detected, but not quantified in, herbs and spices. This could make 1-deoxy-D-ribitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Deoxy-D-ribitol.
Structure
Data?1563863669
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041486 (1-Deoxy-D-ribitol)


  Mrv1652307201900072D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  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
    0.5230    1.9520    0.0000 O   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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0041486 (1-Deoxy-D-ribitol)

HMDB0246777
     RDKit          3D
5-Deoxyxylitol
 21 20  0  0  0  0  0  0  0  0999 V2000
    1.5197    1.0989    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.3259    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.1749    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -0.6470   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -1.9705   -1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.5331   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -1.3169    0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.8514   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    1.6293   -1.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    1.7661   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    1.2717    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    1.3257    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.5247   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -2.1069    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    0.0070   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -2.0733   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -1.0170   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.0192    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.4034    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.8475    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    2.5086   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 11  1  0
  1 12  1  0
  2 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 HMDB0041486 (1-Deoxy-D-ribitol)


  Mrv1652307201900072D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  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
    0.5230    1.9520    0.0000 O   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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041486

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3

> <INCHI_KEY>
FJGNTEKSQVNVTJ-UHFFFAOYSA-N

> <FORMULA>
C5H12O4

> <MOLECULAR_WEIGHT>
136.147

> <EXACT_MASS>
136.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.453289100070927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-2.05277394

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.194937901081996

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.933563962264053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741397070086384

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
30.897399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041486 (1-Deoxy-D-ribitol)

HMDB0246777
     RDKit          3D
5-Deoxyxylitol
 21 20  0  0  0  0  0  0  0  0999 V2000
    1.5197    1.0989    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.3259    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.1749    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -0.6470   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -1.9705   -1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.5331   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -1.3169    0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.8514   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    1.6293   -1.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    1.7661   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    1.2717    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    1.3257    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.5247   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -2.1069    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    0.0070   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -2.0733   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -1.0170   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.0192    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.4034    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.8475    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    2.5086   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 11  1  0
  1 12  1  0
  2 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 HMDB0041486 (1-Deoxy-D-ribitol)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0041486 (1-Deoxy-D-ribitol)

COMPND    HMDB0246777
HETATM    1  C1  UNL     1       1.520   1.099   0.724  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.449  -0.326   0.275  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.426  -1.175   1.381  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.364  -0.647  -0.712  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.601  -1.971  -1.136  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.030  -0.533  -0.182  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.260  -1.317   0.925  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.552   0.851  -0.043  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.315   1.629  -1.197  1.00  0.00           O  
HETATM   10  H1  UNL     1       1.146   1.766  -0.076  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.012   1.272   1.700  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.618   1.326   0.920  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.414  -0.525  -0.294  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.202  -2.107   1.132  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.482   0.007  -1.588  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.319  -2.073  -2.083  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.677  -1.017  -0.999  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.080  -1.019   1.390  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.182   1.403   0.839  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.683   0.847   0.029  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.774   2.509  -1.005  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   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 HMDB0041486 (1-Deoxy-D-ribitol)

CC(O)C(O)C(O)CO
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INCHI for HMDB0041486 (1-Deoxy-D-ribitol)

InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Deoxy-D-ribitolHMDB
5-Deoxy-L-ribitolHMDB
5-DeoxyribitolHMDB
Chemical FormulaC5H12O4
Average Molecular Weight136.147
Monoisotopic Molecular Weight136.073558866
IUPAC Namepentane-1,2,3,4-tetrol
Traditional Namepentane-1,2,3,4-tetrol
CAS Registry Number13046-76-9
SMILES
CC(O)C(O)C(O)CO
InChI Identifier
InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3
InChI KeyFJGNTEKSQVNVTJ-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 location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point69 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility684 g/LALOGPS
logP-2.1ALOGPS
logP-2.1ChemAxon
logS0.7ALOGPS
pKa (Strongest Acidic)12.93ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.9 m³·mol⁻¹ChemAxon
Polarizability13.45 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]+129.46331661259
DarkChem[M-H]-123.37231661259
DeepCCS[M+H]+126.43930932474
DeepCCS[M-H]-123.51930932474
DeepCCS[M-2H]-160.29830932474
DeepCCS[M+Na]+135.11530932474
AllCCS[M+H]+133.832859911
AllCCS[M+H-H2O]+129.832859911
AllCCS[M+NH4]+137.632859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-131.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Deoxy-D-ribitolCC(O)C(O)C(O)CO2720.5Standard polar33892256
1-Deoxy-D-ribitolCC(O)C(O)C(O)CO1311.0Standard non polar33892256
1-Deoxy-D-ribitolCC(O)C(O)C(O)CO1263.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Deoxy-D-ribitol,1TMS,isomer #1CC(O[Si](C)(C)C)C(O)C(O)CO1395.9Semi standard non polar33892256
1-Deoxy-D-ribitol,1TMS,isomer #2CC(O)C(O[Si](C)(C)C)C(O)CO1382.7Semi standard non polar33892256
1-Deoxy-D-ribitol,1TMS,isomer #3CC(O)C(O)C(CO)O[Si](C)(C)C1383.6Semi standard non polar33892256
1-Deoxy-D-ribitol,1TMS,isomer #4CC(O)C(O)C(O)CO[Si](C)(C)C1391.3Semi standard non polar33892256
1-Deoxy-D-ribitol,2TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO1427.8Semi standard non polar33892256
1-Deoxy-D-ribitol,2TMS,isomer #2CC(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C1454.5Semi standard non polar33892256
1-Deoxy-D-ribitol,2TMS,isomer #3CC(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C1471.1Semi standard non polar33892256
1-Deoxy-D-ribitol,2TMS,isomer #4CC(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1422.7Semi standard non polar33892256
1-Deoxy-D-ribitol,2TMS,isomer #5CC(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C1453.4Semi standard non polar33892256
1-Deoxy-D-ribitol,2TMS,isomer #6CC(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C1431.4Semi standard non polar33892256
1-Deoxy-D-ribitol,3TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1502.4Semi standard non polar33892256
1-Deoxy-D-ribitol,3TMS,isomer #2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C1515.4Semi standard non polar33892256
1-Deoxy-D-ribitol,3TMS,isomer #3CC(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C1512.7Semi standard non polar33892256
1-Deoxy-D-ribitol,3TMS,isomer #4CC(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1498.9Semi standard non polar33892256
1-Deoxy-D-ribitol,4TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1550.3Semi standard non polar33892256
1-Deoxy-D-ribitol,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO1641.1Semi standard non polar33892256
1-Deoxy-D-ribitol,1TBDMS,isomer #2CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO1624.5Semi standard non polar33892256
1-Deoxy-D-ribitol,1TBDMS,isomer #3CC(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C1617.8Semi standard non polar33892256
1-Deoxy-D-ribitol,1TBDMS,isomer #4CC(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C1625.6Semi standard non polar33892256
1-Deoxy-D-ribitol,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO1890.3Semi standard non polar33892256
1-Deoxy-D-ribitol,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C1881.9Semi standard non polar33892256
1-Deoxy-D-ribitol,2TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C1910.0Semi standard non polar33892256
1-Deoxy-D-ribitol,2TBDMS,isomer #4CC(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C1866.9Semi standard non polar33892256
1-Deoxy-D-ribitol,2TBDMS,isomer #5CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C1883.2Semi standard non polar33892256
1-Deoxy-D-ribitol,2TBDMS,isomer #6CC(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1877.9Semi standard non polar33892256
1-Deoxy-D-ribitol,3TBDMS,isomer #1CC(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)C2133.3Semi standard non polar33892256
1-Deoxy-D-ribitol,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C2143.6Semi standard non polar33892256
1-Deoxy-D-ribitol,3TBDMS,isomer #3CC(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)C2136.7Semi standard non polar33892256
1-Deoxy-D-ribitol,3TBDMS,isomer #4CC(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)C2121.0Semi standard non polar33892256
1-Deoxy-D-ribitol,4TBDMS,isomer #1CC(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)C2353.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9000000000-29de755f7d0db77c8fef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (4 TMS) - 70eV, Positivesplash10-0a6r-7239500000-26e0bf23fa5f68b767bb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Deoxy-D-ribitol GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 10V, Positive-QTOFsplash10-00di-0090000000-4336de7daf4bdb6a9c1c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 20V, Positive-QTOFsplash10-00di-2690000000-bae0aa46f87e3a59590e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 40V, Positive-QTOFsplash10-001i-9400000000-a1f44f6cfb97a7235e192015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 10V, Negative-QTOFsplash10-014i-0090000000-0c87ade0e6630748efb92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 20V, Negative-QTOFsplash10-014i-0190000000-87ef5d1a4e70eff75c2f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 40V, Negative-QTOFsplash10-02ar-7940000000-671b206c29253ad4c2fe2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 10V, Positive-QTOFsplash10-0udi-2900000000-bddc476cb3634ac3e7732021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 20V, Positive-QTOFsplash10-0w2d-9300000000-eb135fac10f29bd543202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 40V, Positive-QTOFsplash10-0005-9000000000-0a53af5c16a2e6b53d142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 10V, Negative-QTOFsplash10-059i-9400000000-650e870f4d5b607005492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 20V, Negative-QTOFsplash10-0a4l-9000000000-ef2f3d4c2790f230b3332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Deoxy-D-ribitol 40V, Negative-QTOFsplash10-052f-9000000000-721e0b4dbfc59d5e64a32021-09-24Wishart 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
  • 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 IDFDB021550
KNApSAcK IDC00036427
Chemspider ID238134
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound270738
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.. .