NP-MRD: Showing NP-Card for methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate (NP0251873)

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Record Information

Version

2.0

Created at

2022-09-07 15:12:20 UTC

Updated at

2022-09-07 15:12:20 UTC

NP-MRD ID

NP0251873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate

Description

Methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]Hept-3-ene-6-carbonyl]benzoate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate is found in Talaromyces pinophilus. Based on a literature review very few articles have been published on methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]Hept-3-ene-6-carbonyl]benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217122D          

 29 31  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
 11 12  2  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
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.5827    0.8583    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235    0.6630    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.4707    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5955   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -1.7346   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -2.7937    0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -2.8201    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -1.8256   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -2.9180   -1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -0.5983   -1.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4525   -0.5430   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -1.2443    0.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.1541   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    0.6775   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6943   -2.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.2364   -4.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    1.2083   -1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.2564   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    1.7980   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917    1.8105    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    0.7433    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    0.1833    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -0.2013    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -0.2167    2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.5605    2.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -0.9119    3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.1529   -2.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    0.6248   -1.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8748    0.3966   -1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638   -0.0108    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133    1.7419    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    1.0499    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    1.4867   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -1.2905    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -2.8734    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -1.8804    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -3.7064    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    2.2778   -3.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.5603   -4.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.2386   -4.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    1.6290   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521    0.7851    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    2.4776    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3947    2.2267    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.7612    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -1.8505    3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -1.1330    4.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -0.0713    4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.5581   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  2  0
 21 18  1  0
 18 19  1  0
 19 20  1  0
 18 17  2  0
 17 14  1  0
 14 15  1  0
 15 16  1  0
 14 13  2  0
 13 11  1  0
 11 12  2  0
 10 11  1  1
 10 27  1  0
 27 28  1  0
 28 29  1  0
 29  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
 13 22  1  0
 28 10  1  0
  8 10  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 21 45  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 17 41  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 28 49  1  1
  3 34  1  0
  2 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
M  END


  Mrv1652309072217122D          

 29 31  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
 11 12  2  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
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC(OC)=CC(OC)=C1C(=O)C12OC1OC(C=CC)=C(OC)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c1-6-7-12-15(26-4)17(22)20(19(28-12)29-20)16(21)14-11(18(23)27-5)8-10(24-2)9-13(14)25-3/h6-9,19H,1-5H3

> <INCHI_KEY>
GBCJTWIBFDWTAP-UHFFFAOYSA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.371

> <EXACT_MASS>
404.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37932445137227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate

> <JCHEM_LOGP>
2.1339297673333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.130364407545455

> <JCHEM_POLAR_SURFACE_AREA>
109.89000000000001

> <JCHEM_REFRACTIVITY>
102.1633

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   0.770   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  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -1.127   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.357   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.413   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.357   2.874   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.413   4.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.953   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.723   0.206   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.263   0.206   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.033  -1.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.953  -1.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.413  -1.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.357  -2.461   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.897  -2.461   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.413  -3.795   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.357  -5.128   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   27   28                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   13   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   10   28                                                       
CONECT   28   27   10   29                                                  
CONECT   29   28    4                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoic acid	Generator

Chemical Formula

C₂₀H₂₀O₉

Average Mass

404.3710 Da

Monoisotopic Mass

404.11073 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=CC(OC)=C1C(=O)C12OC1OC(C=CC)=C(OC)C2=O

InChI Identifier

InChI=1S/C20H20O9/c1-6-7-12-15(26-4)17(22)20(19(28-12)29-20)16(21)14-11(18(23)27-5)8-10(24-2)9-13(14)25-3/h6-9,19H,1-5H3

InChI Key

GBCJTWIBFDWTAP-UHFFFAOYSA-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
Talaromyces Talaromyces pinophilus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
M-methoxybenzoic acid or derivatives
Benzoate ester
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Dihydropyranone
Monocyclic benzene moiety
Oxirane carboxylic acid or derivatives
Benzenoid
Pyran
Vinylogous ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Oxirane
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

163082974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate (NP0251873)

MOL for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)

3D MOL for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)

3D SDF for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)

3D-SDF for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)

PDB for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)

3D PDB for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)

SMILES for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)

INCHI for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)

Structure for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)

3D Structure for NP0251873 (methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-(prop-1-en-1-yl)-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate)