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Showing metabocard for D-Erythrose (HMDB0250746)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (189) Show 189 proteinsXML
enzymes (189) Show 189 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:51:06 UTC
Update Date2021-10-01 20:23:49 UTC
HMDB IDHMDB0250746
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Erythrose
Description2,3,4-trihydroxybutanal belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. 2,3,4-trihydroxybutanal is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). D-erythrose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Erythrose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250746 (D-Erythrose)


  Mrv1533004191517482D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 O   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
    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for HMDB0250746 (D-Erythrose)

HMDB0250746
     RDKit          3D
D-Erythrose
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.7081   -0.9742    0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.0718    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.2482   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -0.9193   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.4664    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -0.6228    1.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.5618   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.6038   -0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.8535    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.1289   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.9236   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.3783    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -1.4651    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.4701   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.6024    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -1.2724   -0.1540 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0250746 (D-Erythrose)


  Mrv1533004191517482D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 O   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
    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250746

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2

> <INCHI_KEY>
YTBSYETUWUMLBZ-UHFFFAOYSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.104

> <EXACT_MASS>
120.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.76967876814771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trihydroxybutanal

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.307690679

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.082434239893203

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445904864185604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9794441397915445

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
25.4206

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trihydroxybutanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250746 (D-Erythrose)

HMDB0250746
     RDKit          3D
D-Erythrose
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.7081   -0.9742    0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.0718    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.2482   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -0.9193   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.4664    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -0.6228    1.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.5618   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.6038   -0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.8535    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.1289   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.9236   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.3783    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -1.4651    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.4701   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.6024    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -1.2724   -0.1540 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0250746 (D-Erythrose)

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0250746 (D-Erythrose)

COMPND    HMDB0253920
HETATM    1  O1  UNL     1      -0.995  -1.970  -1.012  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.543  -0.951  -0.624  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.009  -0.061   0.403  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.890   1.002   0.598  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.328   0.544   0.049  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.703   1.346   1.128  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.399  -0.496  -0.163  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.600   0.158  -0.434  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.489  -0.708  -1.086  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.938  -0.578   1.383  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.761   0.727   0.934  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.175   1.123  -0.882  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.333   2.248   0.979  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.186  -1.123  -1.063  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.558  -1.120   0.731  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.342  -0.141   0.134  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    5   10
CONECT    4   11
CONECT    5    6    7   12
CONECT    6   13
CONECT    7    8   14   15
CONECT    8   16
END
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SMILES for HMDB0250746 (D-Erythrose)

OCC(O)C(O)C=O
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INCHI for HMDB0250746 (D-Erythrose)

InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,4-TrihydroxybutanalMeSH
L-ThreoseMeSH
Erythrose, (S-(r*,s*))-isomerMeSH
ThreoseMeSH
Erythrose, (R-(r*,s*))-isomerMeSH
D-ThreoseMeSH
ErythroseMeSH
Erythrose, (r*,s*)-isomerMeSH
Chemical FormulaC4H8O4
Average Molecular Weight120.104
Monoisotopic Molecular Weight120.042258738
IUPAC Name2,3,4-trihydroxybutanal
Traditional Name2,3,4-trihydroxybutanal
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C=O
InChI Identifier
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2
InChI KeyYTBSYETUWUMLBZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Monosaccharide
  • Beta-hydroxy aldehyde
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Primary alcohol
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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
logP-2.1ALOGPS
logP-2.3ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.42 m³·mol⁻¹ChemAxon
Polarizability10.77 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
DeepCCS[M+H]+124.73530932474
DeepCCS[M-H]-122.45530932474
DeepCCS[M-2H]-158.58530932474
DeepCCS[M+Na]+133.10930932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-121.732859911
AllCCS[M+Na-2H]-124.932859911
AllCCS[M+HCOO]-128.432859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Erythrose,1TMS,isomer #1C[Si](C)(C)OCC(O)C(O)C=O1292.4Semi standard non polar33892256
D-Erythrose,1TMS,isomer #1C[Si](C)(C)OCC(O)C(O)C=O1158.0Standard non polar33892256
D-Erythrose,1TMS,isomer #1C[Si](C)(C)OCC(O)C(O)C=O2095.7Standard polar33892256
D-Erythrose,1TMS,isomer #2C[Si](C)(C)OC(CO)C(O)C=O1301.8Semi standard non polar33892256
D-Erythrose,1TMS,isomer #2C[Si](C)(C)OC(CO)C(O)C=O1173.0Standard non polar33892256
D-Erythrose,1TMS,isomer #2C[Si](C)(C)OC(CO)C(O)C=O2048.5Standard polar33892256
D-Erythrose,1TMS,isomer #3C[Si](C)(C)OC(C=O)C(O)CO1282.5Semi standard non polar33892256
D-Erythrose,1TMS,isomer #3C[Si](C)(C)OC(C=O)C(O)CO1157.6Standard non polar33892256
D-Erythrose,1TMS,isomer #3C[Si](C)(C)OC(C=O)C(O)CO1994.9Standard polar33892256
D-Erythrose,1TMS,isomer #4C[Si](C)(C)OC=C(O)C(O)CO1343.2Semi standard non polar33892256
D-Erythrose,1TMS,isomer #4C[Si](C)(C)OC=C(O)C(O)CO1172.2Standard non polar33892256
D-Erythrose,1TMS,isomer #4C[Si](C)(C)OC=C(O)C(O)CO2246.9Standard polar33892256
D-Erythrose,2TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C=O1402.8Semi standard non polar33892256
D-Erythrose,2TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C=O1317.4Standard non polar33892256
D-Erythrose,2TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C=O1641.1Standard polar33892256
D-Erythrose,2TMS,isomer #2C[Si](C)(C)OCC(O)C(C=O)O[Si](C)(C)C1404.2Semi standard non polar33892256
D-Erythrose,2TMS,isomer #2C[Si](C)(C)OCC(O)C(C=O)O[Si](C)(C)C1309.6Standard non polar33892256
D-Erythrose,2TMS,isomer #2C[Si](C)(C)OCC(O)C(C=O)O[Si](C)(C)C1626.7Standard polar33892256
D-Erythrose,2TMS,isomer #3C[Si](C)(C)OC=C(O)C(O)CO[Si](C)(C)C1392.0Semi standard non polar33892256
D-Erythrose,2TMS,isomer #3C[Si](C)(C)OC=C(O)C(O)CO[Si](C)(C)C1367.9Standard non polar33892256
D-Erythrose,2TMS,isomer #3C[Si](C)(C)OC=C(O)C(O)CO[Si](C)(C)C1725.6Standard polar33892256
D-Erythrose,2TMS,isomer #4C[Si](C)(C)OC(C=O)C(CO)O[Si](C)(C)C1383.6Semi standard non polar33892256
D-Erythrose,2TMS,isomer #4C[Si](C)(C)OC(C=O)C(CO)O[Si](C)(C)C1271.5Standard non polar33892256
D-Erythrose,2TMS,isomer #4C[Si](C)(C)OC(C=O)C(CO)O[Si](C)(C)C1554.9Standard polar33892256
D-Erythrose,2TMS,isomer #5C[Si](C)(C)OC=C(O)C(CO)O[Si](C)(C)C1430.0Semi standard non polar33892256
D-Erythrose,2TMS,isomer #5C[Si](C)(C)OC=C(O)C(CO)O[Si](C)(C)C1339.2Standard non polar33892256
D-Erythrose,2TMS,isomer #5C[Si](C)(C)OC=C(O)C(CO)O[Si](C)(C)C1708.8Standard polar33892256
D-Erythrose,2TMS,isomer #6C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)CO1403.4Semi standard non polar33892256
D-Erythrose,2TMS,isomer #6C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)CO1324.6Standard non polar33892256
D-Erythrose,2TMS,isomer #6C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)CO1730.5Standard polar33892256
D-Erythrose,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C1468.7Semi standard non polar33892256
D-Erythrose,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C1384.0Standard non polar33892256
D-Erythrose,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C1356.0Standard polar33892256
D-Erythrose,3TMS,isomer #2C[Si](C)(C)OC=C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C1518.3Semi standard non polar33892256
D-Erythrose,3TMS,isomer #2C[Si](C)(C)OC=C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C1460.3Standard non polar33892256
D-Erythrose,3TMS,isomer #2C[Si](C)(C)OC=C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C1595.3Standard polar33892256
D-Erythrose,3TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C1514.8Semi standard non polar33892256
D-Erythrose,3TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C1452.4Standard non polar33892256
D-Erythrose,3TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C1587.5Standard polar33892256
D-Erythrose,3TMS,isomer #4C[Si](C)(C)OC=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1517.7Semi standard non polar33892256
D-Erythrose,3TMS,isomer #4C[Si](C)(C)OC=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1407.2Standard non polar33892256
D-Erythrose,3TMS,isomer #4C[Si](C)(C)OC=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1554.1Standard polar33892256
D-Erythrose,4TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1555.5Semi standard non polar33892256
D-Erythrose,4TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1500.7Standard non polar33892256
D-Erythrose,4TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1467.6Standard polar33892256
D-Erythrose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)C(O)C=O1520.6Semi standard non polar33892256
D-Erythrose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)C(O)C=O1379.0Standard non polar33892256
D-Erythrose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)C(O)C=O2179.1Standard polar33892256
D-Erythrose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C(O)C=O1536.3Semi standard non polar33892256
D-Erythrose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C(O)C=O1362.0Standard non polar33892256
D-Erythrose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C(O)C=O2109.5Standard polar33892256
D-Erythrose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=O)C(O)CO1536.2Semi standard non polar33892256
D-Erythrose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=O)C(O)CO1355.1Standard non polar33892256
D-Erythrose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=O)C(O)CO2078.2Standard polar33892256
D-Erythrose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O)C(O)CO1559.2Semi standard non polar33892256
D-Erythrose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O)C(O)CO1412.7Standard non polar33892256
D-Erythrose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O)C(O)CO2286.8Standard polar33892256
D-Erythrose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C=O1820.2Semi standard non polar33892256
D-Erythrose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C=O1730.5Standard non polar33892256
D-Erythrose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C=O1867.6Standard polar33892256
D-Erythrose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C(C=O)O[Si](C)(C)C(C)(C)C1843.5Semi standard non polar33892256
D-Erythrose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C(C=O)O[Si](C)(C)C(C)(C)C1728.0Standard non polar33892256
D-Erythrose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C(C=O)O[Si](C)(C)C(C)(C)C1875.0Standard polar33892256
D-Erythrose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O)C(O)CO[Si](C)(C)C(C)(C)C1864.0Semi standard non polar33892256
D-Erythrose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O)C(O)CO[Si](C)(C)C(C)(C)C1814.2Standard non polar33892256
D-Erythrose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O)C(O)CO[Si](C)(C)C(C)(C)C1971.7Standard polar33892256
D-Erythrose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(C=O)C(CO)O[Si](C)(C)C(C)(C)C1836.0Semi standard non polar33892256
D-Erythrose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(C=O)C(CO)O[Si](C)(C)C(C)(C)C1687.1Standard non polar33892256
D-Erythrose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(C=O)C(CO)O[Si](C)(C)C(C)(C)C1809.3Standard polar33892256
D-Erythrose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O)C(CO)O[Si](C)(C)C(C)(C)C1878.9Semi standard non polar33892256
D-Erythrose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O)C(CO)O[Si](C)(C)C(C)(C)C1797.9Standard non polar33892256
D-Erythrose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O)C(CO)O[Si](C)(C)C(C)(C)C1954.5Standard polar33892256
D-Erythrose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)CO1865.7Semi standard non polar33892256
D-Erythrose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)CO1764.7Standard non polar33892256
D-Erythrose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)CO1942.3Standard polar33892256
D-Erythrose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(C=O)O[Si](C)(C)C(C)(C)C2115.8Semi standard non polar33892256
D-Erythrose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(C=O)O[Si](C)(C)C(C)(C)C1986.2Standard non polar33892256
D-Erythrose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(C=O)O[Si](C)(C)C(C)(C)C1804.2Standard polar33892256
D-Erythrose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2141.6Semi standard non polar33892256
D-Erythrose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2095.2Standard non polar33892256
D-Erythrose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1987.5Standard polar33892256
D-Erythrose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C2130.8Semi standard non polar33892256
D-Erythrose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C2096.6Standard non polar33892256
D-Erythrose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C1970.8Standard polar33892256
D-Erythrose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C2143.7Semi standard non polar33892256
D-Erythrose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C2015.5Standard non polar33892256
D-Erythrose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C1926.9Standard polar33892256
D-Erythrose,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=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)C2356.3Semi standard non polar33892256
D-Erythrose,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=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)C2236.9Standard non polar33892256
D-Erythrose,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=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)C1977.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Erythrose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-1fee1861562b5b65cda62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Erythrose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Erythrose 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 - D-Erythrose 10V, Positive-QTOFsplash10-0f9m-9200000000-8fd40e3f119adf6c7e622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythrose 20V, Positive-QTOFsplash10-000i-9100000000-cf6cc1342d27019ca4a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythrose 40V, Positive-QTOFsplash10-0006-9000000000-5eb8044bd7e30820cef72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythrose 10V, Negative-QTOFsplash10-0fk9-9500000000-ec4dac40687b8defa7652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythrose 20V, Negative-QTOFsplash10-0a4l-9000000000-1cfe35832e582d92869f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythrose 40V, Negative-QTOFsplash10-0a4i-9000000000-a4b1fce737c24dbfb4ff2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101561
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Only showing the first 10 proteins. There are 189 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Transaldolase
General function:
Involved in catalytic activity
Specific function:
Transaldolase is important for the balance of metabolites in the pentose-phosphate pathway.
Gene Name:
TALDO1
Uniprot ID:
P37837
Molecular weight:
37539.74
Enzyme Details
2. Phosphoserine aminotransferase
General function:
Involved in metabolic process
Specific function:
Catalyzes the reversible conversion of 3-phosphohydroxypyruvate to phosphoserine and of 3-hydroxy-2-oxo-4-phosphonooxybutanoate to phosphohydroxythreonine (By similarity).
Gene Name:
PSAT1
Uniprot ID:
Q9Y617
Molecular weight:
35188.305
Enzyme Details
3. Phosphoserine aminotransferase
General function:
Not Available
Specific function:
Catalyzes the reversible conversion of 3-phosphohydroxypyruvate to phosphoserine and of 3-hydroxy-2-oxo-4-phosphonooxybutanoate to phosphohydroxythreonine.
Gene Name:
SERC
Uniprot ID:
B9KDM7
Molecular weight:
40387.025
Enzyme Details
4. Phosphoserine aminotransferase
General function:
Not Available
Specific function:
Catalyzes the reversible conversion of 3-phosphohydroxypyruvate to phosphoserine and of 3-hydroxy-2-oxo-4-phosphonooxybutanoate to phosphohydroxythreonine.
Gene Name:
SERC
Uniprot ID:
A1A9I4
Molecular weight:
39771.875
Enzyme Details
5. Transaldolase
General function:
Not Available
Specific function:
Transaldolase is important for the balance of metabolites in the pentose-phosphate pathway.
Gene Name:
TAL
Uniprot ID:
Q9ZJC5
Molecular weight:
35340.345
Enzyme Details
6. Probable transaldolase
General function:
Not Available
Specific function:
Transaldolase is important for the balance of metabolites in the pentose-phosphate pathway.
Gene Name:
TAL
Uniprot ID:
Q1J5E9
Molecular weight:
23271.635
Enzyme Details
7. Phosphoserine aminotransferase
General function:
Not Available
Specific function:
Catalyzes the reversible conversion of 3-phosphohydroxypyruvate to phosphoserine and of 3-hydroxy-2-oxo-4-phosphonooxybutanoate to phosphohydroxythreonine.
Gene Name:
SERC
Uniprot ID:
A7H543
Molecular weight:
40470.105
Enzyme Details
8. Pyridoxine 5'-phosphate synthase
General function:
Not Available
Specific function:
Catalyzes the complicated ring closure reaction between the two acyclic compounds 1-deoxy-D-xylulose-5-phosphate (DXP) and 3-amino-2-oxopropyl phosphate (1-amino-acetone-3-phosphate or AAP) to form pyridoxine 5'-phosphate (PNP) and inorganic phosphate.
Gene Name:
PDXJ
Uniprot ID:
A7I3Y5
Molecular weight:
28692.66
Enzyme Details
9. Probable transaldolase
General function:
Not Available
Specific function:
Transaldolase is important for the balance of metabolites in the pentose-phosphate pathway.
Gene Name:
TAL
Uniprot ID:
C4ZF71
Molecular weight:
23428.69
Enzyme Details
10. Transaldolase 1
General function:
Not Available
Specific function:
Transaldolase is important for the balance of metabolites in the pentose-phosphate pathway.
Gene Name:
TAL1
Uniprot ID:
Q5PDM6
Molecular weight:
35170.75

Only showing the first 10 proteins. There are 189 proteins in total.

Show all enzymes and transporters