NP-MRD: Showing NP-Card for 2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde (NP0070729)

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Record Information

Version

2.0

Created at

2022-04-28 16:10:48 UTC

Updated at

2022-04-28 16:10:48 UTC

NP-MRD ID

NP0070729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde

Description

(E)-5-hydroxy-6-(3-methylbut-2-enyl)-2-(pent-1-enyl)benzofuran-4-carbaldehyde, also known as 2-(2',3-epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde, belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom (E)-5-hydroxy-6-(3-methylbut-2-enyl)-2-(pent-1-enyl)benzofuran-4-carbaldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde is found in Chaetomium globasum, Eurotium rubrum, Polysiphonia urceolata and Talipariti tiliaceum. 2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde was first documented in 2006 (PMID: 17125234). Based on a literature review a small amount of articles have been published on (E)-5-hydroxy-6-(3-methylbut-2-enyl)-2-(pent-1-enyl)benzofuran-4-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    7.3454   -0.1379   -2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    0.1169   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.8662   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -0.7234   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    0.1824   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    0.2028    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    1.0741    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    0.7426    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.2083    2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.3176    3.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    2.8413    3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    0.6210    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    1.0468    2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -0.4437    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.0487    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.0885    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125   -0.4011   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371    0.6502   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -1.7322   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.9121    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.3165    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -0.5850   -0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1595   -0.2694   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5617    0.7276   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498   -1.0843   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    1.1685   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.0477   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -0.6781   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -1.9029   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -1.4318   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.8759    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    1.8482    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    2.7565    3.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    1.7995    3.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534   -1.0633    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -2.0426    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    0.9072    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768    0.5365   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031    0.5701   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    1.6712   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -2.5713   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -1.8351   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -1.8886   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -1.7472   -0.1850 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22  6  1  0
 21  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
M  END


  Mrv1652304282218102D          

 22 23  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\C1=CC2=C(C=O)C(O)=C(CC=C(C)C)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3/b7-6+

> <INCHI_KEY>
SBYYFNVKZGJIPR-VOTSOKGWSA-N

> <FORMULA>
C19H22O3

> <MOLECULAR_WEIGHT>
298.382

> <EXACT_MASS>
298.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.81482499546978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-[(1E)-pent-1-en-1-yl]-1-benzofuran-4-carbaldehyde

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.852348755333335

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.888733338336959

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9324937213513604

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
92.14609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-[(1E)-pent-1-en-1-yl]-1-benzofuran-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.940   5.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.590  -1.007   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3   17                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    3   16                                                       
CONECT   16   15                                                            
CONECT   17    2                                                            
CONECT   18    1   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde	ChEBI
5-Hydroxy-6-(3-methylbut-2-enyl)-2-[(e)-pent-1-enyl]-1-benzofuran-4-carbaldehyde	ChEBI

Chemical Formula

C₁₉H₂₂O₃

Average Mass

298.3820 Da

Monoisotopic Mass

298.15689 Da

IUPAC Name

5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-[(1E)-pent-1-en-1-yl]-1-benzofuran-4-carbaldehyde

Traditional Name

5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-[(1E)-pent-1-en-1-yl]-1-benzofuran-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

CCC\C=C\C1=CC2=C(C=O)C(O)=C(CC=C(C)C)C=C2O1

InChI Identifier

InChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3/b7-6+

InChI Key

SBYYFNVKZGJIPR-VOTSOKGWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Chaetomium globasum	Fungi	KNApSAcK
Eurotium rubrum	Fungi	KNApSAcK
Polysiphonia urceolata	LOTUS Database	35616633
Talipariti tiliaceum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Aryl-aldehyde
Benzenoid
Heteroaromatic compound
Vinylogous acid
Furan
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

1-benzofurans (CHEBI:68701 )
phenols (CHEBI:68701 )
aldehyde (CHEBI:68701 )

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	5.12	ALOGPS
logP	5.85	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.15 m³·mol⁻¹	ChemAxon
Polarizability	34.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00029427

Chemspider ID

23326592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559107

PDB ID

Not Available

ChEBI ID

68701

Good Scents ID

Not Available

References

General References

Wang S, Li XM, Teuscher F, Li DL, Diesel A, Ebel R, Proksch P, Wang BG: Chaetopyranin, a benzaldehyde derivative, and other related metabolites from Chaetomium globosum, an endophytic fungus derived from the marine red alga Polysiphonia urceolata. J Nat Prod. 2006 Nov;69(11):1622-5. doi: 10.1021/np060248n. [PubMed:17125234 ]

Showing NP-Card for 2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde (NP0070729)

MOL for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)

3D MOL for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)

3D SDF for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)

3D-SDF for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)

PDB for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)

3D PDB for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)

SMILES for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)

INCHI for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)

Structure for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)

3D Structure for NP0070729 (2-(2',3-Epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde)