Showing metabocard for Terreinlactone A2 (MMDBc0027799)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 17:28:04 UTC
Update Date2022-08-31 06:53:03 UTC
Metabolite IDMMDBc0027799
Metabolite Identification
Common NameTerreinlactone A2
DescriptionTerreinlactone A2 belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on Terreinlactone A2.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9ac2708>


  Mrv1652305152119282D          

 13 13  0  0  1  0            999 V2000
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  6  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
  8 10  1  1  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c9ac2708>

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3D SDF for #<Metabolite:0x00005645c9ac2708>

  Mrv1652305152119282D          

 13 13  0  0  1  0            999 V2000
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  6  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
  8 10  1  1  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0027799

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\[H])[C@@]1(O)CCOC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O3/c1-2-3-8(10)4-5-11-7(9)6-8/h2-3,10H,4-6H2,1H3/b3-2+/t8-/m1/s1

> <INCHI_KEY>
NRANSZCJNFLBET-UFUPEUMYSA-N

> <FORMULA>
C8H12O3

> <MOLECULAR_WEIGHT>
156.181

> <EXACT_MASS>
156.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.173651419108324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-hydroxy-4-[(1E)-prop-1-en-1-yl]oxan-2-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.33216842933333324

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06544361713405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2075749618655642

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
41.1068

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-hydroxy-4-[(1E)-prop-1-en-1-yl]oxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9ac2708>
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PDB for #<Metabolite:0x00005645c9ac2708>
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       4.830   4.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.840   3.222   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.344   3.490   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       4.367   1.775   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       1.797   4.937   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    8   13                                                  
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9   11                                                  
CONECT    8    3    4    6   10                                             
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    5    7                                                       
CONECT   12    2                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for #<Metabolite:0x00005645c9ac2708>
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SMILES for #<Metabolite:0x00005645c9ac2708>
[H]\C(C)=C(\[H])[C@@]1(O)CCOC(=O)C1
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INCHI for #<Metabolite:0x00005645c9ac2708>
InChI=1S/C8H12O3/c1-2-3-8(10)4-5-11-7(9)6-8/h2-3,10H,4-6H2,1H3/b3-2+/t8-/m1/s1
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SynonymsNot Available
Molecular FormulaC8H12O3
Average Mass156.181
Monoisotopic Mass156.078644246
IUPAC Name(4R)-4-hydroxy-4-[(1E)-prop-1-en-1-yl]oxan-2-one
Traditional Name(4R)-4-hydroxy-4-[(1E)-prop-1-en-1-yl]oxan-2-one
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])[C@@]1(O)CCOC(=O)C1
InChI Identifier
InChI=1S/C8H12O3/c1-2-3-8(10)4-5-11-7(9)6-8/h2-3,10H,4-6H2,1H3/b3-2+/t8-/m1/s1
InChI KeyNRANSZCJNFLBET-UFUPEUMYSA-N