NP-MRD: Showing NP-Card for 3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid (NP0165803)

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Record Information

Version

2.0

Created at

2022-09-03 01:02:26 UTC

Updated at

2022-09-03 01:02:26 UTC

NP-MRD ID

NP0165803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid

Description

Cordato-oblongic acid, also known as cordato-oblongate, belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Based on a literature review very few articles have been published on Cordato-oblongic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032203022D          

 26 28  0  0  1  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    2.8579   -0.0000    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
    2.1434    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.9718    0.5852   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    0.4044   -0.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3163    0.7768   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.1058   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -1.4520   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -2.3318   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -3.6791   -0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -1.8487   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.4933   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    0.4294   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.8548    0.0487 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4879    2.5636   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    2.2143    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    3.6843    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    4.0940    2.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    4.5501    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -0.0201    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.8284    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -0.4837   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.6476    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -2.2780    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -2.7242   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -1.9281   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -3.1262   -0.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -1.0056   -0.1196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3761   -1.1229    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    1.3941   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414    0.7982   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -0.3461   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902    1.1004    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -4.3907   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    2.2799    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.7654   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    1.9171   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    3.5014   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.7311    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    1.9517    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    5.0756    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -0.6548   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    0.5714   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -1.1912   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -1.1390    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    0.4091    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -1.2324    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -2.9965    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -3.7949   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -1.3535   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -2.0906    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161   -0.3041    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -1.0832    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 13 14  1  0
 14 16  1  0
 14 15  2  0
 11 10  1  0
 10  9  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 22  8  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 25  1  0
 25 26  1  0
 25 23  1  0
 23 24  2  0
  4 10  1  0
  8  9  1  0
 23  5  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 11 32  1  1
 13 36  1  0
 13 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
  7 31  1  0
  2 30  1  1
  1 27  1  0
  1 28  1  0
  1 29  1  0
 25 47  1  6
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv1652309032203022D          

 26 28  0  0  1  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    2.8579   -0.0000    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
    2.1434    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)=O)C1=C2OC(C)(C)C=CC2=C(O)C2=C1O[C@@H](C)[C@H](C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-9(8-13(21)22)14-18-12(6-7-20(4,5)26-18)17(24)15-16(23)10(2)11(3)25-19(14)15/h6-7,9-11,24H,8H2,1-5H3,(H,21,22)/t9?,10-,11-/m0/s1

> <INCHI_KEY>
MRVZBYVLLGHZED-DVRYWGNFSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.406

> <EXACT_MASS>
360.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.07056550621955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]butanoic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.8875192619999996

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.556758322104535

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8713151399561125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.638456859462901

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
96.88910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7H,8H-pyrano[3,2-g]chromen-10-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.519   0.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   13                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19                                                            
CONECT   21    9   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23    8                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
Cordato-oblongate	Generator

Chemical Formula

C₂₀H₂₄O₆

Average Mass

360.4060 Da

Monoisotopic Mass

360.15729 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(CC(O)=O)C1=C2OC(C)(C)C=CC2=C(O)C2=C1O[C@@H](C)[C@H](C)C2=O

InChI Identifier

InChI=1S/C20H24O6/c1-9(8-13(21)22)14-18-12(6-7-20(4,5)26-18)17(24)15-16(23)10(2)11(3)25-19(14)15/h6-7,9-11,24H,8H2,1-5H3,(H,21,22)/t9?,10-,11-/m0/s1

InChI Key

MRVZBYVLLGHZED-DVRYWGNFSA-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 pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranochromenes

Alternative Parents

Substituents

Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Vinylogous acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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

C00042416

Chemspider ID

443571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

508029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid (NP0165803)

MOL for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)

3D MOL for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)

3D SDF for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)

3D-SDF for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)

PDB for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)

3D PDB for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)

SMILES for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)

INCHI for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)

Structure for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)

3D Structure for NP0165803 (3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]butanoic acid)