NP-MRD: Showing NP-Card for 9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate (NP0291214)

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Record Information

Version

1.0

Created at

2022-09-09 22:13:18 UTC

Updated at

2022-09-09 22:13:18 UTC

NP-MRD ID

NP0291214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate

Description

9A-hydroxy-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 3-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate is found in Otanthus maritimus. Based on a literature review very few articles have been published on 9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200132D          

 26 28  0  0  0  0            999 V2000
   -2.4934    6.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    6.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    6.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    5.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    3.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    2.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    3.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    4.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    5.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    5.5790    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.4494    2.3666    2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    1.9602    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    2.3441   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    1.7466   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    1.8520   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    0.9378   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.1698   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    0.1617   -3.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -0.6485   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -0.8812   -0.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9938    0.1166   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -0.1532   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.3738   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    0.8816    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    0.2791    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403    1.4112    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -0.7898    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -0.8886    0.8242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2167   -2.3001    1.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2147   -3.3457    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -2.4207    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463   -3.4808    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -1.1525    0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -0.2461    0.8538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1823    1.1345    0.2776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9332    1.7325    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    2.6804    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    3.2273    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    1.4543    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9276    2.9981   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.1820   -3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.5863   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -0.2226   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -1.6769   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.3312   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -1.8357   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    1.5883   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    1.4810    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -0.1228   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    2.1738    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    1.0689    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.9502   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -0.6448    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801   -1.7854    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -0.6939    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -0.4696    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -2.3156    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -3.6406   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -4.2755    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -3.1237    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.1825    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.6891    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  1  0
 15 14  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 25  1  0
 25 26  1  6
 25 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 19  1  0
 19 20  1  0
 19 18  1  0
 18 10  1  0
 25  6  1  0
 18 24  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 14 37  1  0
 14 38  1  0
 10 36  1  6
  9 34  1  0
  9 35  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  3 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 52  1  0
 24 51  1  1
 19 47  1  1
 20 48  1  0
 20 49  1  0
 20 50  1  0
 18 46  1  1
M  END


  Mrv1652309102200132D          

 26 28  0  0  0  0            999 V2000
   -2.4934    6.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    6.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    6.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    5.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    3.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    2.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    3.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    4.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    5.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    5.5790    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1CC(C)=C2C(=O)C=C(C)C2(O)C2OC(=O)C(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-9(2)6-15(22)25-14-7-10(3)17-13(21)8-11(4)20(17,24)18-16(14)12(5)19(23)26-18/h8-9,12,14,16,18,24H,6-7H2,1-5H3

> <INCHI_KEY>
KXARZMGWVGLTJB-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.422

> <EXACT_MASS>
362.172938557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11977678849614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 3-methylbutanoate

> <JCHEM_LOGP>
2.2250932363333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.459520283052992

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910005828192621

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
94.3581

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3H,3aH,4H,5H,9bH-azuleno[4,5-b]furan-4-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.654  12.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.190  11.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.944  12.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.698  11.604   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.767  12.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.174  10.139   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.214   8.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.288   9.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.556   7.434   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.944   6.765   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.944   5.225   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.610   4.455   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.610   2.915   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.723   5.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.057   4.455   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.391   5.225   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.057   2.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.331   7.434   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.653   6.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.791   5.110   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.813   7.657   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.315   7.314   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.208   9.073   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.674   8.935   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.714  10.139   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.229  10.414   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24    2    6   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
9a-Hydroxy-3,6,9-trimethyl-2,7-dioxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₂₆O₆

Average Mass

362.4220 Da

Monoisotopic Mass

362.17294 Da

IUPAC Name

9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 3-methylbutanoate

Traditional Name

9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3H,3aH,4H,5H,9bH-azuleno[4,5-b]furan-4-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1CC(C)=C2C(=O)C=C(C)C2(O)C2OC(=O)C(C)C12

InChI Identifier

InChI=1S/C20H26O6/c1-9(2)6-15(22)25-14-7-10(3)17-13(21)8-11(4)20(17,24)18-16(14)12(5)19(23)26-18/h8-9,12,14,16,18,24H,6-7H2,1-5H3

InChI Key

KXARZMGWVGLTJB-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
Otanthus maritimus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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
logP	2.23	ChemAxon
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.36 m³·mol⁻¹	ChemAxon
Polarizability	38.12 Å³	ChemAxon
Number of Rings	3	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

14021359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate (NP0291214)

MOL for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)

3D MOL for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)

3D SDF for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)

3D-SDF for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)

PDB for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)

3D PDB for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)

SMILES for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)

INCHI for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)

Structure for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)

3D Structure for NP0291214 (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl 3-methylbutanoate)