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Showing metabocard for 1-deoxy-L-glycero-tetrulose 4-phosphate (HMDB0304013)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:26:17 UTC
Update Date2021-09-24 06:26:17 UTC
HMDB IDHMDB0304013
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-deoxy-L-glycero-tetrulose 4-phosphate
Description1-deoxy-l-glycero-tetrulose 4-phosphate, also known as 3,4-dihydroxy-2-butanone 4-phosphate or 2-hydroxy-3-oxobutyl phosphate, is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. 1-deoxy-l-glycero-tetrulose 4-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 1-deoxy-l-glycero-tetrulose 4-phosphate can be found in a number of food items such as chinese chives, carob, fruits, and cherimoya, which makes 1-deoxy-l-glycero-tetrulose 4-phosphate a potential biomarker for the consumption of these food products. 1-deoxy-l-glycero-tetrulose 4-phosphate exists in E.coli (prokaryote) and yeast (eukaryote).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304013 (1-deoxy-L-glycero-tetrulose 4-phosphate)


  Mrv0541 02241222192D          

 11 10  0  0  0  0            999 V2000
    9.6785   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785   -2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -2.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -3.6947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530   -4.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304013 (1-deoxy-L-glycero-tetrulose 4-phosphate)

HMDB0304013
     RDKit          3D
1-deoxy-L-glycero-tetrulose 4-phosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.0176    0.7042   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    0.7655    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    1.8593    0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.4808    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -1.5834    0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.5071    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.5313    0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.3270    0.0289 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5783   -0.1529    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.7421   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.8630   -1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    1.1180   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.3589   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    1.2018    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.6100    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -2.3952    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -0.5057   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -1.4534    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628    2.3628    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -1.7016   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0304013 (1-deoxy-L-glycero-tetrulose 4-phosphate)


  Mrv0541 02241222192D          

 11 10  0  0  0  0            999 V2000
    9.6785   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785   -2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -2.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -3.6947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530   -4.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304013

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)

> <INCHI_KEY>
OKYHYXLCTGGOLM-UHFFFAOYSA-N

> <FORMULA>
C4H9O6P

> <MOLECULAR_WEIGHT>
184.0844

> <EXACT_MASS>
184.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.380678488641951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-3-oxobutoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-1.3126799933333335

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.415057530560526

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.388886854275381

> <JCHEM_PKA_STRONGEST_BASIC>
-3.847198471680728

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
34.8075

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-oxobutyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304013 (1-deoxy-L-glycero-tetrulose 4-phosphate)

HMDB0304013
     RDKit          3D
1-deoxy-L-glycero-tetrulose 4-phosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.0176    0.7042   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    0.7655    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    1.8593    0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.4808    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -1.5834    0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.5071    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.5313    0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.3270    0.0289 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5783   -0.1529    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.7421   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.8630   -1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    1.1180   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.3589   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    1.2018    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.6100    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -2.3952    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -0.5057   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -1.4534    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628    2.3628    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -1.7016   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0304013 (1-deoxy-L-glycero-tetrulose 4-phosphate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      18.067  -6.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.403  -7.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.738  -7.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.067  -5.361   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      20.737  -6.899   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      19.403  -9.204   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.073  -7.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.407  -5.357   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.741  -7.667   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      23.407  -6.897   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      23.806  -8.384   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    7                                                       
CONECT    6    2                                                            
CONECT    7    5   10                                                       
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    7    8    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0304013 (1-deoxy-L-glycero-tetrulose 4-phosphate)

COMPND    HMDB0304013
HETATM    1  C1  UNL     1      -3.018   0.704  -0.465  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.783   0.765   0.359  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.414   1.859   0.721  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.083  -0.481   0.686  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.734  -1.583   0.136  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.338  -0.507   0.208  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.111   0.531   0.674  1.00  0.00           O  
HETATM    8  P1  UNL     1       2.667   0.327   0.029  1.00  0.00           P  
HETATM    9  O4  UNL     1       3.578  -0.153   1.132  1.00  0.00           O  
HETATM   10  O5  UNL     1       3.262   1.742  -0.650  1.00  0.00           O  
HETATM   11  O6  UNL     1       2.675  -0.863  -1.182  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.866   1.118  -1.483  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.356  -0.359  -0.618  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.869   1.202   0.052  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.090  -0.610   1.784  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.172  -2.395   0.168  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.389  -0.506  -0.904  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.798  -1.453   0.599  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.463   2.363   0.092  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.102  -1.702  -0.875  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5    6   15
CONECT    5   16
CONECT    6    7   17   18
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   19
CONECT   11   20
END
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SMILES for HMDB0304013 (1-deoxy-L-glycero-tetrulose 4-phosphate)

CC(=O)C(O)COP(O)(O)=O
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INCHI for HMDB0304013 (1-deoxy-L-glycero-tetrulose 4-phosphate)

InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-Dihydroxy-2-butanone 4-phosphateChEBI
2-Hydroxy-3-oxobutyl phosphateKegg
3,4-Dihydroxy-2-butanone 4-phosphoric acidGenerator
2-Hydroxy-3-oxobutyl phosphoric acidGenerator
1-Deoxy-L-glycero-tetrulose 4-phosphoric acidGenerator
1-Deoxy-L-glycero-tetrulose 4-phosphateChEBI
L-3,4-Dihydroxybutan-2-one 4-phosphoric acidGenerator
Chemical FormulaC4H9O6P
Average Molecular Weight184.0844
Monoisotopic Molecular Weight184.013674532
IUPAC Name(2-hydroxy-3-oxobutoxy)phosphonic acid
Traditional Name2-hydroxy-3-oxobutyl phosphate
CAS Registry NumberNot Available
SMILES
CC(=O)C(O)COP(O)(O)=O
InChI Identifier
InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)
InChI KeyOKYHYXLCTGGOLM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Monosaccharide
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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-1.6ALOGPS
logP-1.3ChemAxon
logS-0.87ALOGPS
pKa (Strongest Acidic)1.39ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.81 m³·mol⁻¹ChemAxon
Polarizability14.38 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
AllCCS[M+H]+140.50132859911
AllCCS[M+H-H2O]+136.6832859911
AllCCS[M+Na]+145.0832859911
AllCCS[M+NH4]+144.05632859911
AllCCS[M-H]-132.34332859911
AllCCS[M+Na-2H]-134.26632859911
AllCCS[M+HCOO]-136.43332859911
DeepCCS[M+H]+127.76130932474
DeepCCS[M-H]-124.10830932474
DeepCCS[M-2H]-161.46730932474
DeepCCS[M+Na]+136.58630932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #1CC(=O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1659.7Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #1CC(=O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1613.9Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #1CC(=O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2074.9Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #2CC(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C1735.4Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #2CC(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C1769.4Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #2CC(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C2492.6Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #3C=C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C1720.7Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #3C=C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C1687.2Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #3C=C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C2497.8Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #4CC(=O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1646.2Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #4CC(=O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1622.1Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #4CC(=O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1952.1Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #5CC(O[Si](C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C1787.2Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #5CC(O[Si](C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C1739.2Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #5CC(O[Si](C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C2237.9Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #6C=C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C1667.5Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #6C=C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C1657.9Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TMS,isomer #6C=C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C2252.7Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #1CC(=O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1722.9Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #1CC(=O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1665.5Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #1CC(=O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1798.7Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #2CC(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1811.7Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #2CC(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1757.1Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #2CC(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2046.3Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #3C=C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1744.6Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #3C=C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1721.1Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #3C=C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2061.8Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #4CC(O[Si](C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1860.7Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #4CC(O[Si](C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1809.5Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #4CC(O[Si](C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1916.2Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #5C=C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1710.4Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #5C=C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1726.0Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TMS,isomer #5C=C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1927.3Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TMS,isomer #1CC(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1864.6Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TMS,isomer #1CC(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1816.9Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TMS,isomer #1CC(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1834.5Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TMS,isomer #2C=C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1769.6Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TMS,isomer #2C=C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1788.2Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TMS,isomer #2C=C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1845.3Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #1CC(=O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2055.5Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #1CC(=O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2038.9Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #1CC(=O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2306.1Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2160.4Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2210.2Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2633.8Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2097.9Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2122.5Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2652.1Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #4CC(=O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2076.2Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #4CC(=O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2027.5Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #4CC(=O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2196.0Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #5CC(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2221.6Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #5CC(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2192.5Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #5CC(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2438.8Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #6C=C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2090.7Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #6C=C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2082.6Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,2TBDMS,isomer #6C=C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2441.9Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #1CC(=O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2321.5Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #1CC(=O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2207.4Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #1CC(=O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2155.2Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2435.0Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2361.7Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2356.0Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2332.1Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2304.6Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2361.9Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2464.0Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2386.2Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2267.4Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2327.2Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2270.9Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,3TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2265.3Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2650.9Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2486.1Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2277.0Standard polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2554.8Semi standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2456.3Standard non polar33892256
1-deoxy-L-glycero-tetrulose 4-phosphate,4TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2278.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9400000000-971962d1d681055c1e3c2016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 10V, Positive-QTOFsplash10-00kr-3900000000-a3d7948fc05904e068622015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 20V, Positive-QTOFsplash10-014s-9500000000-31ec6e7cea40d06a68922015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 40V, Positive-QTOFsplash10-014r-9000000000-beb8708b4dc7d349cdea2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 10V, Negative-QTOFsplash10-003r-5900000000-9e4612499bf4e2f07fc52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 20V, Negative-QTOFsplash10-004i-9100000000-425643565aa835d019812015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-0ef89293cd43e0a1a0712015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 10V, Positive-QTOFsplash10-0002-9000000000-676cc37240e7d973e2af2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 20V, Positive-QTOFsplash10-0002-9000000000-a6ca687b980625713d4b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 40V, Positive-QTOFsplash10-001l-9000000000-c6888871a1308dc01b192021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 10V, Negative-QTOFsplash10-002b-9000000000-e30f5f83dc1e6cb4f00f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-deoxy-L-glycero-tetrulose 4-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030244
KNApSAcK IDNot Available
Chemspider ID649
KEGG Compound IDC15556
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID50606
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 ReferencesNot Available