NP-MRD: Showing NP-Card for 6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate (NP0289840)

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Record Information

Version

2.0

Created at

2022-09-09 20:13:32 UTC

Updated at

2022-09-09 20:13:32 UTC

NP-MRD ID

NP0289840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate

Description

6-Formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate is found in Eupatorium chinense. 6-Formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503112D          

 26 28  0  0  0  0            999 V2000
    0.8210    4.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.4883    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 22 24  1  0  0  0  0
  8 24  1  0  0  0  0
 18 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.8936   -2.8463    2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -1.5511    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -0.5786    2.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -0.8276    3.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.7140    2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    0.4909    1.1427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0140   -0.7140    1.2862 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5634   -1.2880    0.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5171   -0.3227   -0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -0.5247   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -1.6023    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    0.4361   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    1.6925   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    0.1819   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    1.1670   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.7671   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -1.3331   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -1.9474   -2.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -2.7732   -3.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -0.5234   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.1912   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    1.0427   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    1.6032    0.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1700    2.5144    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    2.1730   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.2793    0.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5130   -3.4184    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -3.4326    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    1.3939    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.3667    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -2.1324    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    2.4119   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    1.5218   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    2.1647   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -0.7364   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    2.2096   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253    0.9016   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    1.0327   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.6312   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -2.9081   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -1.7488   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -0.8628   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696    1.5512   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035    2.8773    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153    2.0446    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    3.4297    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    2.2921   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.0979    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 12  2  0
 12 13  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
 23 26  1  0
 26  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2  7  1  0
  7  8  1  0
 26 20  1  0
  7  6  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 14 35  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
  8 31  1  1
 16 39  1  0
 16 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  1
  6 29  1  6
  1 27  1  0
  1 28  1  0
  7 30  1  1
M  END


  Mrv1533004241503112D          

 26 28  0  0  0  0            999 V2000
    0.8210    4.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.4883    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 22 24  1  0  0  0  0
  8 24  1  0  0  0  0
 18 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0289840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CC(C=O)=C2C=CC(C)(O)C2C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-5-10(2)18(22)25-14-8-12(9-21)13-6-7-20(4,24)16(13)17-15(14)11(3)19(23)26-17/h5-7,9,14-17,24H,3,8H2,1-2,4H3

> <INCHI_KEY>
KZDKUKMZUCFJGP-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.369822698473335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.6645428900000017

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.99408009438944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.232786609171296

> <JCHEM_PKA_STRONGEST_BASIC>
-3.134378722174212

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
95.815

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.533   8.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.737   7.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.507   5.824   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.073   5.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.711   4.864   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.145   5.426   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.482   3.341   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.686   2.381   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.073   3.049   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.461   2.381   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.803   0.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.245   0.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.176  -1.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.691  -1.610   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.254  -3.044   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.325  -2.319   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.843  -0.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.303  -0.325   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.455  -1.610   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.970  -1.200   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.766  -2.161   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.901   0.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.616   1.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.343   0.879   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.665   3.341   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.098   2.778   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   11   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    8   18                                                  
CONECT   25   10   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
6-Formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,9H,9ah,9BH-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3900 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate

Traditional Name

6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CC(C=O)=C2C=CC(C)(O)C2C2OC(=O)C(=C)C12

InChI Identifier

InChI=1S/C20H22O6/c1-5-10(2)18(22)25-14-8-12(9-21)13-6-7-20(4,24)16(13)17-15(14)11(3)19(23)26-17/h5-7,9,14-17,24H,3,8H2,1-2,4H3

InChI Key

KZDKUKMZUCFJGP-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
Eupatorium chinense	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
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Oxolane
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aldehyde
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	1.75	ALOGPS
logP	1.66	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	-3.1	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	95.82 m³·mol⁻¹	ChemAxon
Polarizability	36.37 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

73803356

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate (NP0289840)

MOL for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)

3D MOL for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)

3D SDF for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)

3D-SDF for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)

PDB for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)

3D PDB for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)

SMILES for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)

INCHI for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)

Structure for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)

3D Structure for NP0289840 (6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate)