NP-MRD: Showing NP-Card for 2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid (NP0159985)

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Record Information

Version

2.0

Created at

2022-09-02 17:50:23 UTC

Updated at

2022-09-02 17:50:24 UTC

NP-MRD ID

NP0159985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid

Description

(5Beta,8S,9alpha,10alpha)-8,13-Epoxy-2,3-secolabda-14-ene-2,3-dioic acid belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid is found in Excoecaria agallocha. Based on a literature review very few articles have been published on (5beta,8S,9alpha,10alpha)-8,13-Epoxy-2,3-secolabda-14-ene-2,3-dioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219502D          

 25 26  0  0  1  0            999 V2000
   -1.8091   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9966    0.3627    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    1.4289   -0.0000    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   -1.2375    0.0000 C   0  0  2  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
    2.4454   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    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
    4.2868   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  8 25  1  0  0  0  0
  3 25  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
    5.4393    0.2657    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    0.5526    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    0.2524   -0.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0402    0.2900   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -1.1824   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -1.3253    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.4180    0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0245    0.9697    0.2526 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    1.5026    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    1.9931   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    1.7198    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    0.3274   -0.5025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1209    0.4156   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.7113    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -0.5801   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.6686   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    1.9180   -2.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    2.4850   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -0.7147    0.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1952   -0.8034    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -2.0501   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -3.2586    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -3.4078    1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -4.3243   -0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    1.1258   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048    0.4561    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -0.1833   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.0020    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.4237   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    1.1067   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -0.7046   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -1.5640   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -1.7782    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -2.3783    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.0018    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.6088   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    2.0324    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.8627    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.3636    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    3.0011   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    1.8819   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    2.5212   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    1.6539    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.2930   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597    1.0435    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    1.5234    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -0.2411    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.3394   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -0.9831   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971   -0.0092   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663    3.4871   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -1.5003    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    0.1165    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -1.2734    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -2.0555   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -2.1539   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877   -4.1266   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 15  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  1
  8 25  1  0
 25  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
  3  2  1  1
  2  1  2  3
 13 16  1  0
 16 18  1  0
 16 17  2  0
 19 12  1  0
  7  8  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 12 44  1  6
 11 42  1  0
 11 43  1  0
 10 40  1  0
 10 41  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  6
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 24 57  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
 18 51  1  0
M  END


  Mrv1652309022219502D          

 25 26  0  0  1  0            999 V2000
   -1.8091   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9966    0.3627    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    1.4289   -0.0000    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   -1.2375    0.0000 C   0  0  2  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
    2.4454   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    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
    4.2868   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  8 25  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)([C@H]1CC[C@]2(C)O[C@](C)(CC[C@H]2[C@]1(C)CC(O)=O)C=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-7-18(4)10-8-14-19(5,12-15(21)22)13(17(2,3)16(23)24)9-11-20(14,6)25-18/h7,13-14H,1,8-12H2,2-6H3,(H,21,22)(H,23,24)/t13-,14+,18+,19-,20+/m1/s1

> <INCHI_KEY>
SNSXKAUSYCGEJL-QPDGGIQXSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.631317947173365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-6-yl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.8337384979999998

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.961355043337007

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.269663440048319

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235398479067299

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
94.65759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.377  -2.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.850  -1.037   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.860   0.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.565  -4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.105  -1.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.300  -5.692   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.037  -7.105   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   25                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10   25                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12    7   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
(5b,8S,9a,10a)-8,13-Epoxy-2,3-secolabda-14-ene-2,3-dioate	Generator
(5b,8S,9a,10a)-8,13-Epoxy-2,3-secolabda-14-ene-2,3-dioic acid	Generator
(5beta,8S,9alpha,10alpha)-8,13-Epoxy-2,3-secolabda-14-ene-2,3-dioate	Generator
(5Β,8S,9α,10α)-8,13-epoxy-2,3-secolabda-14-ene-2,3-dioate	Generator
(5Β,8S,9α,10α)-8,13-epoxy-2,3-secolabda-14-ene-2,3-dioic acid	Generator

Chemical Formula

C₂₀H₃₂O₅

Average Mass

352.4710 Da

Monoisotopic Mass

352.22497 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)([C@H]1CC[C@]2(C)O[C@](C)(CC[C@H]2[C@]1(C)CC(O)=O)C=C)C(O)=O

InChI Identifier

InChI=1S/C20H32O5/c1-7-18(4)10-8-14-19(5,12-15(21)22)13(17(2,3)16(23)24)9-11-20(14,6)25-18/h7,13-14H,1,8-12H2,2-6H3,(H,21,22)(H,23,24)/t13-,14+,18+,19-,20+/m1/s1

InChI Key

SNSXKAUSYCGEJL-QPDGGIQXSA-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
Excoecaria agallocha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Benzopyran
Oxane
Dicarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

9007136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10831836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid (NP0159985)

MOL for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)

3D MOL for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)

3D SDF for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)

3D-SDF for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)

PDB for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)

3D PDB for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)

SMILES for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)

INCHI for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)

Structure for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)

3D Structure for NP0159985 (2-[(2r,4as,5r,6s,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-hexahydro-1-benzopyran-6-yl]-2-methylpropanoic acid)