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Showing metabocard for 2-Deoxy-L-ribono-1,4-lactone (HMDB0033958)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:43:58 UTC
Update Date2022-03-07 02:53:55 UTC
HMDB IDHMDB0033958
Secondary Accession Numbers
  • HMDB33958
Metabolite Identification
Common Name2-Deoxy-L-ribono-1,4-lactone
Description2-Deoxy-L-ribono-1,4-lactone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 2-Deoxy-L-ribono-1,4-lactone has been detected, but not quantified in, herbs and spices. This could make 2-deoxy-L-ribono-1,4-lactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Deoxy-L-ribono-1,4-lactone.
Structure
Data?1563862487
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033958 (2-Deoxy-L-ribono-1,4-lactone)


  Mrv0541 05061307282D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   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
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0033958 (2-Deoxy-L-ribono-1,4-lactone)

HMDB0033958
     RDKit          3D
2-Deoxy-L-ribono-1,4-lactone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.2487    1.9848   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    1.0640   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.3758   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -0.8315    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.2698    1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.1204   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -0.0873    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.6735   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    1.1618   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.8460   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -0.5123    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -1.9255    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.2503    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.5542   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.3609    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.1134    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    1.6414   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0033958 (2-Deoxy-L-ribono-1,4-lactone)


  Mrv0541 05061307282D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   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
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033958

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(=O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2

> <INCHI_KEY>
YIXDEYPPAGPYDP-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.983835311356083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-(hydroxymethyl)oxolan-2-one

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.3997797833333334

> <ALOGPS_LOGS>
0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.742787764595569

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.763343180584119

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9872108650610167

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
27.4781

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-(hydroxymethyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033958 (2-Deoxy-L-ribono-1,4-lactone)

HMDB0033958
     RDKit          3D
2-Deoxy-L-ribono-1,4-lactone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.2487    1.9848   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    1.0640   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.3758   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -0.8315    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.2698    1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.1204   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -0.0873    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.6735   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    1.1618   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.8460   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -0.5123    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -1.9255    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.2503    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.5542   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.3609    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.1134    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    1.6414   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0033958 (2-Deoxy-L-ribono-1,4-lactone)

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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    4    7                                                  
CONECT    4    2    3    9                                                  
CONECT    5    1    8    9                                                  
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0033958 (2-Deoxy-L-ribono-1,4-lactone)

COMPND    HMDB0033958
HETATM    1  O1  UNL     1      -2.249   1.985  -0.717  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.415   1.064  -0.562  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.752  -0.376  -0.328  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.477  -0.832   0.400  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.545  -0.270   1.663  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.561  -0.120  -0.412  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.913  -0.087   0.215  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.747   0.674  -0.617  1.00  0.00           O  
HETATM    9  O4  UNL     1      -0.010   1.162  -0.572  1.00  0.00           O  
HETATM   10  H1  UNL     1      -1.798  -0.846  -1.336  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.645  -0.512   0.277  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.381  -1.925   0.406  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.504  -0.250   1.974  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.661  -0.554  -1.425  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.889   0.361   1.236  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.321  -1.113   0.209  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.684   1.641  -0.410  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   10   11
CONECT    4    5    6   12
CONECT    5   13
CONECT    6    7    9   14
CONECT    7    8   15   16
CONECT    8   17
END
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SMILES for HMDB0033958 (2-Deoxy-L-ribono-1,4-lactone)

OCC1OC(=O)CC1O
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INCHI for HMDB0033958 (2-Deoxy-L-ribono-1,4-lactone)

InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4,5-dihydro-4-Hydroxy-5-(hydroxymethyl)-2(3H)-furanoneHMDB
L-erythro-FormHMDB
Chemical FormulaC5H8O4
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
IUPAC Name4-hydroxy-5-(hydroxymethyl)oxolan-2-one
Traditional Name4-hydroxy-5-(hydroxymethyl)oxolan-2-one
CAS Registry Number38996-14-4
SMILES
OCC1OC(=O)CC1O
InChI Identifier
InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2
InChI KeyYIXDEYPPAGPYDP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility972 g/LALOGPS
logP-1.4ALOGPS
logP-1.4ChemAxon
logS0.87ALOGPS
pKa (Strongest Acidic)13.76ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.48 m³·mol⁻¹ChemAxon
Polarizability11.98 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
DarkChem[M+H]+127.36831661259
DarkChem[M-H]-121.91931661259
DeepCCS[M+H]+128.45230932474
DeepCCS[M-H]-126.29630932474
DeepCCS[M-2H]-162.58530932474
DeepCCS[M+Na]+137.25330932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+134.132859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-123.332859911
AllCCS[M+Na-2H]-125.432859911
AllCCS[M+HCOO]-127.732859911

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. 1.36 minutes32390414
Predicted by Siyang on May 30, 20229.4614 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.92 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid171.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid886.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid331.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid61.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid194.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid63.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid258.6 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 Acid280.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)446.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid600.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid65.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid879.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid211.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate674.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA235.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water303.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Deoxy-L-ribono-1,4-lactoneOCC1OC(=O)CC1O3090.2Standard polar33892256
2-Deoxy-L-ribono-1,4-lactoneOCC1OC(=O)CC1O1246.7Standard non polar33892256
2-Deoxy-L-ribono-1,4-lactoneOCC1OC(=O)CC1O1446.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Deoxy-L-ribono-1,4-lactone,1TMS,isomer #1C[Si](C)(C)OCC1OC(=O)CC1O1417.4Semi standard non polar33892256
2-Deoxy-L-ribono-1,4-lactone,1TMS,isomer #2C[Si](C)(C)OC1CC(=O)OC1CO1421.0Semi standard non polar33892256
2-Deoxy-L-ribono-1,4-lactone,2TMS,isomer #1C[Si](C)(C)OCC1OC(=O)CC1O[Si](C)(C)C1516.3Semi standard non polar33892256
2-Deoxy-L-ribono-1,4-lactone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(=O)CC1O1671.7Semi standard non polar33892256
2-Deoxy-L-ribono-1,4-lactone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(=O)OC1CO1674.3Semi standard non polar33892256
2-Deoxy-L-ribono-1,4-lactone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(=O)CC1O[Si](C)(C)C(C)(C)C1975.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-4e32049a4673a6de72bf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone GC-MS (2 TMS) - 70eV, Positivesplash10-0fyc-9450000000-92d83ada9df91c9d60f92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 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-L-ribono-1,4-lactone 10V, Positive-QTOFsplash10-001i-1900000000-37cb807f4f63e57d6ce52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 20V, Positive-QTOFsplash10-0159-3900000000-bbb62f307025d24b9a622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 40V, Positive-QTOFsplash10-00xv-9000000000-38a36b53a7b96d4944b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 10V, Negative-QTOFsplash10-001i-1900000000-0eb8bb3fc82b1aab62db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 20V, Negative-QTOFsplash10-01qi-9700000000-d390b15a36bc9e01b6d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 40V, Negative-QTOFsplash10-0006-9000000000-c8d05329baea643884832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 10V, Negative-QTOFsplash10-01qc-9800000000-fb30290c6119bf8c65dc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 20V, Negative-QTOFsplash10-000x-9300000000-b2e2864b1079ebb676892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 40V, Negative-QTOFsplash10-0006-9000000000-f05d2843cb87988a637b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 10V, Positive-QTOFsplash10-015m-9700000000-e10ac42a02abedf43b832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 20V, Positive-QTOFsplash10-006x-9100000000-bb8af714819eda1b9dd02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxy-L-ribono-1,4-lactone 40V, Positive-QTOFsplash10-0006-9000000000-6eeca0ca99324b4180c12021-09-22Wishart 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 IDFDB012177
KNApSAcK IDC00054434
Chemspider ID3826058
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4635870
PDB IDNot Available
ChEBI ID173532
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.. .