Showing metabocard for L-rhamnono-1,4-lactone (MMDBc0054545)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:17:17 UTC
Update Date2022-08-12 20:09:01 UTC
Metabolite IDMMDBc0054545
Metabolite Identification
Common NameL-rhamnono-1,4-lactone
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb5057ec10>

 
  Mrv1533006051508002D          
 
 12 12  0  0  1  0            999 V2000
   12.6834   -9.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9332  -10.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3420   -8.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9001   -9.0915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7582  -10.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4451  -10.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156   -9.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336   -8.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -9.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2427  -10.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7951   -9.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5185   -8.5241    0.0000 H   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  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  2  0  0  0  0
  5  7  1  0  0  0  0
  1 12  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb5057ec10>

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3D SDF for #<Metabolite:0x00007fdb5057ec10>
 
  Mrv1533006051508002D          
 
 12 12  0  0  1  0            999 V2000
   12.6834   -9.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9332  -10.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3420   -8.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9001   -9.0915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7582  -10.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4451  -10.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156   -9.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336   -8.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -9.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2427  -10.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7951   -9.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5185   -8.5241    0.0000 H   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  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  2  0  0  0  0
  5  7  1  0  0  0  0
  1 12  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054545

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1

> <INCHI_KEY>
VASLEPDZAKCNJX-KLVWXMOXSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.141

> <EXACT_MASS>
162.052823422

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.575035210509173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-one

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-1.6983632193333331

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.630963283447127

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63249703131222

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0639700858110572

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
33.235099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-rhamnono-1,4-lactone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb5057ec10>
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PDB for #<Metabolite:0x00007fdb5057ec10>
HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      23.676 -17.451   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.142 -18.920   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      24.905 -16.554   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      22.213 -16.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.682 -18.920   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.231 -20.157   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.162 -17.451   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.903 -15.466   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.069 -17.995   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.586 -20.164   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.618 -16.971   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0      23.368 -15.912   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   12                                             
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10    7                                                  
CONECT    6    2                                                            
CONECT    7    3   11    5                                                  
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for #<Metabolite:0x00007fdb5057ec10>
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SMILES for #<Metabolite:0x00007fdb5057ec10>
[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O
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INCHI for #<Metabolite:0x00007fdb5057ec10>
InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1
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Synonyms
ValueSource
6-Deoxy-L-mannono-1,4-lactoneChEBI
L-Rhamno-1,4-lactoneChEBI
Molecular FormulaC6H10O5
Average Mass162.141
Monoisotopic Mass162.052823422
IUPAC Name(3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-one
Traditional NameL-rhamnono-1,4-lactone
CAS Registry NumberNot Available
SMILES
[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O
InChI Identifier
InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1
InChI KeyVASLEPDZAKCNJX-KLVWXMOXSA-N