NP-MRD: Showing NP-Card for 4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one (NP0322259)

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Record Information

Version

2.0

Created at

2022-09-12 00:56:09 UTC

Updated at

2022-09-12 00:56:09 UTC

NP-MRD ID

NP0322259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one

Description

4-[(3E,7E,11S)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one is found in Dimerostemma brasilianum. Based on a literature review very few articles have been published on 4-[(3E,7E,11S)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -1.4707    1.3632   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    0.8406    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.0559    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -0.2787   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    0.1884   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -0.4009   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -1.3149    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5522   -1.5386    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9357   -2.3359    1.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3758   -0.6753    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6272    0.0633   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.1480    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    0.6090    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    1.1754    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    0.4249    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -1.0369    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    1.0979   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    0.8182   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.5441   -0.4625 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9079   -1.5152    0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -0.4736   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    0.5068   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -1.8776   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -0.1603    0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    1.8520   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    2.1720   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    0.6064   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -0.3079    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    0.0838   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.4128   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    1.2994   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    0.0386   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623   -1.8856    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9532   -0.0401   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7143    1.1404   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    2.2611    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    0.6805    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -0.5225    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    0.8388    3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    2.2275    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -1.5185   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -1.5000    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.1440    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    2.2269   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.9676   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    1.2265    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.4596   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -0.8693   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -2.4118   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4090    0.1471   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.5285   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.5327   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653   -1.8743   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -2.5655    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -2.1851   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313    0.8085    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  6
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
M  END


  Mrv1652309122202562D          

 24 24  0  0  1  0            999 V2000
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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
    0.5678    1.9393    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
    1.2352    0.6294    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
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4256    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    8.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    9.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    7.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)CC[C@H](O)C(C)(C)O)=C/CCC1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-15(9-6-10-17-13-19(22)24-14-17)7-5-8-16(2)11-12-18(21)20(3,4)23/h8-9,13,18,21,23H,5-7,10-12,14H2,1-4H3/b15-9+,16-8+/t18-/m0/s1

> <INCHI_KEY>
QHQVIZDBKVYMNF-YEWYVVRGSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9621158267519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3E,7E,11S)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
3.6186808746666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.84245332175627

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.431923789539028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892666139021854

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
99.2848

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3E,7E,11S)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.061  10.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.395  11.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.728  10.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.395  12.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.061  13.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.061  15.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.395  15.940   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.727  15.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.393  16.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.497  17.274   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.957  14.606   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₄

Average Mass

336.4720 Da

Monoisotopic Mass

336.23006 Da

IUPAC Name

4-[(3E,7E,11S)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-2,5-dihydrofuran-2-one

Traditional Name

4-[(3E,7E,11S)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)CC[C@H](O)C(C)(C)O)=C/CCC1=CC(=O)OC1

InChI Identifier

InChI=1S/C20H32O4/c1-15(9-6-10-17-13-19(22)24-14-17)7-5-8-16(2)11-12-18(21)20(3,4)23/h8-9,13,18,21,23H,5-7,10-12,14H2,1-4H3/b15-9+,16-8+/t18-/m0/s1

InChI Key

QHQVIZDBKVYMNF-YEWYVVRGSA-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

Species Name	Source	Reference
Dimerostemma brasilianum	LOTUS Database	35616633

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
Farsesane sesquiterpenoid
Long chain fatty alcohol
Fatty alcohol
2-furanone
Fatty acyl
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	3.62	ChemAxon
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	99.28 m³·mol⁻¹	ChemAxon
Polarizability	39.96 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163009960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one (NP0322259)

MOL for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)

3D MOL for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)

3D SDF for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)

3D-SDF for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)

PDB for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)

3D PDB for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)

SMILES for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)

INCHI for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)

Structure for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)

3D Structure for NP0322259 (4-[(3e,7e,11s)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-5h-furan-2-one)