NP-MRD: Showing NP-Card for trans-3'-O-Benzoyl-4'-O-methylkhellactone (NP0139486)

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Record Information

Version

2.0

Created at

2022-06-29 19:56:35 UTC

Updated at

2022-06-29 19:56:35 UTC

NP-MRD ID

NP0139486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-3'-O-Benzoyl-4'-O-methylkhellactone

Description

Trans-3'-O-Benzoyl-4'-O-methylkhellactone belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Based on a literature review very few articles have been published on trans-3'-O-Benzoyl-4'-O-methylkhellactone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221562D          

 28 31  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.4579   -1.8383    2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -1.8152    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.4701    0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1768   -0.1998    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.7942   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -0.5828   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    0.2108   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    0.7974    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648    1.5960    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    2.1537    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    1.9117    2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749    2.4508    3.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.1434    1.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    0.5970    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.5818   -1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -1.3327   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -0.7047   -2.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -2.6013   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.3062   -0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4550   -0.2294   -0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.8677   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    1.8771   -1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.8991   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -0.2195    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -0.2173    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    0.9191    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    2.0222   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    2.0209   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -2.9099    2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.2087    3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.4926    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    0.2238    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001   -1.0573   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    0.3883   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    1.7685    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    2.7980    2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068    0.1019   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -1.4675   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.2650   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -2.7541   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -3.4448   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -2.5503   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.6943   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -1.1273    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860   -1.0880    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    0.9765    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    2.9220   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    2.9185   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19 16  1  0
 16 17  1  0
 16 18  1  0
 16 15  1  0
 15  5  1  0
  5  4  2  0
  4 14  1  0
 14  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8  7  1  0
  7  6  2  0
  4  3  1  0
 13 14  1  0
 28 23  1  0
  6  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  1
 19 43  1  6
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
  9 35  1  0
 10 36  1  0
  7 34  1  0
  6 33  1  0
M  END


  Mrv1652306292221562D          

 28 31  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC(=O)C2=CC=CC=C2)C(C)(C)OC2=C1C1=C(C=CC(=O)O1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-22(2)20(27-21(24)14-7-5-4-6-8-14)19(25-3)17-15(28-22)11-9-13-10-12-16(23)26-18(13)17/h4-12,19-20H,1-3H3

> <INCHI_KEY>
QVMVCBJWWVINMQ-UHFFFAOYSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.396

> <EXACT_MASS>
380.125988364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.854136755341784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-methoxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),5,8-tetraen-13-yl benzoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.951823812333333

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.100554882168095

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
102.1216

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-methoxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),5,8-tetraen-13-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.724   2.104   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.804  -0.564   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   28                                             
CONECT    3    2    4   19                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    4   18                                                       
CONECT   18   17                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₆

Average Mass

380.3960 Da

Monoisotopic Mass

380.12599 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1C(OC(=O)C2=CC=CC=C2)C(C)(C)OC2=C1C1=C(C=CC(=O)O1)C=C2

InChI Identifier

InChI=1S/C22H20O6/c1-22(2)20(27-21(24)14-7-5-4-6-8-14)19(25-3)17-15(28-22)11-9-13-10-12-16(23)26-18(13)17/h4-12,19-20H,1-3H3

InChI Key

QVMVCBJWWVINMQ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Angular pyranocoumarins

Alternative Parents

Substituents

Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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

62911932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131851581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for trans-3'-O-Benzoyl-4'-O-methylkhellactone (NP0139486)

MOL for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)

3D MOL for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)

3D SDF for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)

3D-SDF for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)

PDB for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)

3D PDB for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)

SMILES for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)

INCHI for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)

Structure for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)

3D Structure for NP0139486 (trans-3'-O-Benzoyl-4'-O-methylkhellactone)