Showing metabocard for (-)-2-epi-Nonactic acid (MMDBc0005599)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:08:17 UTC
Update Date2022-08-31 06:24:10 UTC
Metabolite IDMMDBc0005599
Metabolite Identification
Common Name(-)-2-epi-Nonactic acid
Description(-)-2-epi-Nonactic acid belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review a significant number of articles have been published on (-)-2-epi-Nonactic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fb7ad9eec58>

  Mrv1652305152101082D          

 18 18  0  0  1  0            999 V2000
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  6 11  1  6  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  1  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fb7ad9eec58>

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3D SDF for #<Metabolite:0x00007fb7ad9eec58>
  Mrv1652305152101082D          

 18 18  0  0  1  0            999 V2000
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  6 11  1  6  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  1  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005599

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(O)CC1([H])CCC([H])(O1)[C@]([H])(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)/t6-,7-,8?,9?/m0/s1

> <INCHI_KEY>
IVOODSRSVJPWLY-MSIFESELSA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.25

> <EXACT_MASS>
202.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.705502167567477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{5-[(2S)-2-hydroxypropyl]oxolan-2-yl}propanoic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.6942961163333331

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.579931790193697

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.510006513658943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5451382151110797

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
50.828900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{5-[(2S)-2-hydroxypropyl]oxolan-2-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fb7ad9eec58>
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PDB for #<Metabolite:0x00007fb7ad9eec58>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.543  -3.104   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      -1.521  -2.782   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      -0.274   2.850   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      -1.231  -0.049   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.432   2.779   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6    8                                                       
CONECT    6    1    5   11   15                                             
CONECT    7    2    9   10   16                                             
CONECT    8    3    5   14   17                                             
CONECT    9    4    7   14   18                                             
CONECT   10    7   12   13                                                  
CONECT   11    6                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8    9                                                       
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for #<Metabolite:0x00007fb7ad9eec58>
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SMILES for #<Metabolite:0x00007fb7ad9eec58>
[H][C@@](C)(O)CC1([H])CCC([H])(O1)[C@]([H])(C)C(O)=O
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INCHI for #<Metabolite:0x00007fb7ad9eec58>
InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)/t6-,7-,8?,9?/m0/s1
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Synonyms
ValueSource
(-)-2-Epi-nonactateGenerator
Molecular FormulaC10H18O4
Average Mass202.25
Monoisotopic Mass202.12050906
IUPAC Name(2S)-2-{5-[(2S)-2-hydroxypropyl]oxolan-2-yl}propanoic acid
Traditional Name(2S)-2-{5-[(2S)-2-hydroxypropyl]oxolan-2-yl}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(O)CC1([H])CCC([H])(O1)[C@]([H])(C)C(O)=O
InChI Identifier
InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)/t6-,7-,8?,9?/m0/s1
InChI KeyIVOODSRSVJPWLY-MSIFESELSA-N