NP-MRD: Showing NP-Card for 4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one (NP0234598)

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Record Information

Version

2.0

Created at

2022-09-06 16:43:59 UTC

Updated at

2022-09-06 16:43:59 UTC

NP-MRD ID

NP0234598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

Description

Ebelactone a belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one was first documented in 2008 (PMID: 18273909). Based on a literature review a small amount of articles have been published on ebelactone a (PMID: 25290914) (PMID: 23801186) (PMID: 21522158) (PMID: 20067771).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
   -6.7748    0.0127    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394    0.8424   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    0.0603    0.3410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5491   -0.3632    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    1.0490    0.3658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9992    1.5981   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    0.4707    0.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8389    1.5866    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.7574    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.7756    1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -0.9934   -0.9679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6297   -0.6526   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.3359   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -0.9662   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -2.4653   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -0.2536   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.5183   -0.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1708    0.0171    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    0.2194   -0.5590 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8705    1.6177   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    1.7516    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    2.5287    1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.6181    0.5471 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2123   -0.2991    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136    0.1161   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6086   -1.0416    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4623    0.4969    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    1.7423    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    1.1870   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -0.8293   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    0.4126    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -1.3486    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -0.4515    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945    1.8988    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    2.4420   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    0.2971    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    2.3027    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.2401    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    2.1401   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -2.1024   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -0.8334   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -1.3602   -3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    0.3449   -2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.7334   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.7183   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -2.8362   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -2.8639   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.5154   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.8343   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.5879   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.9850    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    0.0294    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -0.6700    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -0.1902   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861    0.8936    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840   -0.6056    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    0.1470    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799   -1.2807    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  6
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  1
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  6
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  6
 23 55  1  6
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END


  Mrv1652309062218442D          

 24 24  0  0  0  0            999 V2000
    2.4692   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -5.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -5.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -3.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560   -5.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850   -5.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994   -3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6139   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274   -2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6243   -2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -2.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4108   -3.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8233   -4.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)C(C)C(=O)C(C)\C=C(/C)CC(C)C1OC(=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3/b11-9+

> <INCHI_KEY>
WOISDAHQBUYEAF-PKNBQFBNSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.488

> <EXACT_MASS>
338.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38519935160781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4E)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

> <JCHEM_LOGP>
4.631420815666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.968533219396711

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.49802464839886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001446324965773

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
96.1271

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4E)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.609  -9.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.943  -8.739   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.277  -9.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.277 -11.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.610  -8.739   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.610  -7.199   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.944  -9.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.944 -11.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.278  -8.739   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.278  -7.199   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.611  -9.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.611 -11.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.945  -8.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.279  -9.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.279 -11.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.612  -8.739   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.612  -7.199   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.279  -6.429   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.946  -6.429   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.345  -4.941   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.832  -5.340   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.166  -4.570   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.433  -6.827   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.203  -8.161   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   19   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
3,11-Dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxo-6-tetradecenoic 1,3-lactone	MeSH

Chemical Formula

C₂₀H₃₄O₄

Average Mass

338.4880 Da

Monoisotopic Mass

338.24571 Da

IUPAC Name

4-[(4E)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

Traditional Name

4-[(4E)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(C)C(=O)C(C)\C=C(/C)CC(C)C1OC(=O)C1C

InChI Identifier

InChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3/b11-9+

InChI Key

WOISDAHQBUYEAF-PKNBQFBNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Fatty alcohol
Beta-hydroxy ketone
Fatty acyl
Beta_propiolactone
Carboxylic acid ester
Ketone
Secondary alcohol
Oxetane
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.63	ChemAxon
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.13 m³·mol⁻¹	ChemAxon
Polarizability	39.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018475

Chemspider ID

4898530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6369652

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Savinainen JR, Patel JZ, Parkkari T, Navia-Paldanius D, Marjamaa JJ, Laitinen T, Nevalainen T, Laitinen JT: Biochemical and pharmacological characterization of the human lymphocyte antigen B-associated transcript 5 (BAT5/ABHD16A). PLoS One. 2014 Oct 7;9(10):e109869. doi: 10.1371/journal.pone.0109869. eCollection 2014. [PubMed:25290914 ]
Wyatt MA, Ahilan Y, Argyropoulos P, Boddy CN, Magarvey NA, Harrison PH: Biosynthesis of ebelactone A: isotopic tracer, advanced precursor and genetic studies reveal a thioesterase-independent cyclization to give a polyketide beta-lactone. J Antibiot (Tokyo). 2013 Jul;66(7):421-30. doi: 10.1038/ja.2013.48. Epub 2013 Jun 26. [PubMed:23801186 ]
De Pascale G, Nazi I, Harrison PH, Wright GD: beta-Lactone natural products and derivatives inactivate homoserine transacetylase, a target for antimicrobial agents. J Antibiot (Tokyo). 2011 Jul;64(7):483-7. doi: 10.1038/ja.2011.37. Epub 2011 Apr 27. [PubMed:21522158 ]
Wickstrom M, Viktorsson K, Lundholm L, Aesoy R, Nygren H, Sooman L, Fryknas M, Vogel LK, Lewensohn R, Larsson R, Gullbo J: The alkylating prodrug J1 can be activated by aminopeptidase N, leading to a possible target directed release of melphalan. Biochem Pharmacol. 2010 May 1;79(9):1281-90. doi: 10.1016/j.bcp.2009.12.022. Epub 2010 Jan 11. [PubMed:20067771 ]
Oboh OT, Lamango NS: Liver prenylated methylated protein methyl esterase is the same enzyme as Sus scrofa carboxylesterase. J Biochem Mol Toxicol. 2008 Feb;22(1):51-62. doi: 10.1002/jbt.20214. [PubMed:18273909 ]
LOTUS database [Link]

Showing NP-Card for 4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one (NP0234598)

MOL for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D MOL for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D SDF for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D-SDF for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

PDB for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D PDB for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

SMILES for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

INCHI for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

Structure for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D Structure for NP0234598 (4-[(4e)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)