Showing metabocard for Aldehydo-D-apiose (MMDBc0057106)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-10-17 17:52:37 UTC
Update Date2022-10-17 17:52:37 UTC
Metabolite IDMMDBc0057106
Metabolite Identification
Common NameAldehydo-D-apiose
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf5276b88>

 
  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:0x00007fecf5276b88>

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3D SDF for #<Metabolite:0x00007fecf5276b88>
 
  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:0x00007fecf5276b88>
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PDB for #<Metabolite:0x00007fecf5276b88>
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:0x00007fecf5276b88>
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SMILES for #<Metabolite:0x00007fecf5276b88>
OCC(O)(CO)[C@@H](O)C=O
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INCHI for #<Metabolite:0x00007fecf5276b88>
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