Showing metabocard for Aldehydo-D-apiose (MMDBc0057106)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-10-17 17:52:37 UTC
Update Date2025-10-07 16:09:49 UTC
Metabolite IDMMDBc0057106
Metabolite Identification
Common NameAldehydo-D-apiose
DescriptionAldehydo-D-apiose is a carbohydrate belonging to the class of aldoses. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005560b12445e8>

 
  Mrv1533006081517472D          
 
 10  9  0  0  1  0            999 V2000
    9.3761   -9.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -9.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051   -9.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5196   -9.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2340   -9.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051   -8.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9398   -9.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008  -10.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029  -10.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029  -11.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005560b12445e8>

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3D SDF for #<Metabolite:0x00005560b12445e8>
 
  Mrv1533006081517472D          
 
 10  9  0  0  1  0            999 V2000
    9.3761   -9.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -9.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051   -9.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5196   -9.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2340   -9.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051   -8.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9398   -9.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008  -10.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029  -10.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029  -11.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057106

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(O)(CO)[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1

> <INCHI_KEY>
AVGPOAXYRRIZMM-BYPYZUCNSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.13

> <EXACT_MASS>
150.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.332568326619459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3,4-trihydroxy-3-(hydroxymethyl)butanal

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-3.074023977333333

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.269470223836176

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.891211299967685

> <JCHEM_PKA_STRONGEST_BASIC>
-3.145229223467928

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
31.602499999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-api

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005560b12445e8>
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PDB for #<Metabolite:0x00005560b12445e8>
HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  O   UNK     0      17.502 -17.191   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.836 -17.961   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.170 -17.191   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.503 -17.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.837 -17.191   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.170 -15.651   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      24.154 -17.952   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      20.348 -19.295   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      22.592 -19.050   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.592 -20.590   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5    8    9                                             
CONECT    5    4    7                                                       
CONECT    6    3                                                            
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    4   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00005560b12445e8>
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SMILES for #<Metabolite:0x00005560b12445e8>
OCC(O)(CO)[C@@H](O)C=O
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INCHI for #<Metabolite:0x00005560b12445e8>
InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1
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Synonyms
ValueSource
3-C-HydroxymethyltetroseChEBI
ApioseChEBI
D-ApiChEBI
Molecular FormulaC5H10O5
Average Mass150.13
Monoisotopic Mass150.052823422
IUPAC Name(2R)-2,3,4-trihydroxy-3-(hydroxymethyl)butanal
Traditional NameD-api
CAS Registry NumberNot Available
SMILES
OCC(O)(CO)[C@@H](O)C=O
InChI Identifier
InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1
InChI KeyAVGPOAXYRRIZMM-BYPYZUCNSA-N