NP-MRD: Showing NP-Card for 9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid (NP0328982)

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Record Information

Version

2.0

Created at

2022-09-12 12:55:28 UTC

Updated at

2022-09-12 12:55:28 UTC

NP-MRD ID

NP0328982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid

Description

9-Formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]Decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]Tridec-12-ene-1-carboxylic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid is found in Curvularia hawaiiensis. Based on a literature review very few articles have been published on 9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]Decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]Tridec-12-ene-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214552D          

 46 51  0  0  0  0            999 V2000
   -5.2796   -3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -3.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -3.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -4.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -3.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -4.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -4.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -2.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5440   -1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0467    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2455   -4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -4.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  1  0  0  0  0
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  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
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 42 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
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 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 40 86  1  0
 28 74  1  0
 14 57  1  1
 15 58  1  0
  8 56  1  1
  7 54  1  0
  7 55  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
M  END


  Mrv1652309122214552D          

 46 51  0  0  0  0            999 V2000
   -5.2796   -3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8653   -3.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -4.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4510   -3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -4.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -4.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -2.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    1.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -2.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -4.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 27 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C11OC(CCCC(=O)OC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O12/c1-17(2)23-12-20-13-31(15-35)22-11-10-18(3)21(22)14-32(20,33(23,31)30(39)40)16-43-29-26(37)34(27(42-6)19(4)44-29)45-24(28(38)46-34)8-7-9-25(36)41-5/h12,15,17-22,24,26-27,29,37H,7-11,13-14,16H2,1-6H3,(H,39,40)

> <INCHI_KEY>
XKGRSIKVWMUHED-UHFFFAOYSA-N

> <FORMULA>
C34H48O12

> <MOLECULAR_WEIGHT>
648.746

> <EXACT_MASS>
648.314576986

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.82112543319798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <JCHEM_LOGP>
3.5082771246666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.459896240619736

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.018577185566655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.725119609730656

> <JCHEM_POLAR_SURFACE_AREA>
164.11999999999998

> <JCHEM_REFRACTIVITY>
159.9839

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.855  -7.123   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.645  -6.171   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.215  -6.742   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.995  -8.267   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.005  -5.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.575  -6.361   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.365  -5.409   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.935  -5.981   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.632  -5.160   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.551  -6.145   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.020  -7.575   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.557  -7.473   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.543  -8.657   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.970  -4.663   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.104  -3.560   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.463  -4.285   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.882  -2.804   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.808  -1.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.227  -0.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.577  -1.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.817  -0.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.356  -0.254   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.207  -1.537   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.894   1.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.687   2.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.404   1.295   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.783   0.880   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.211   2.359   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.707   2.727   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.785  -0.943   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.525  -0.291   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.341   0.975   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.618   2.161   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.257   3.658   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.372   4.719   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.221   4.093   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.967   1.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.781   2.871   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.261   3.297   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.056   4.230   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.537  -5.389   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.118  -6.871   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.192  -7.975   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.625  -7.249   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.206  -8.731   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.287  -9.109   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14   44                                             
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31   37                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   30   37                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   19   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   27   19   38                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   16   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   10   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
9-Formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0,.0,]tridec-12-ene-1-carboxylate	Generator

Chemical Formula

C₃₄H₄₈O₁₂

Average Mass

648.7460 Da

Monoisotopic Mass

648.31458 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C11OC(CCCC(=O)OC)C(=O)O1

InChI Identifier

InChI=1S/C34H48O12/c1-17(2)23-12-20-13-31(15-35)22-11-10-18(3)21(22)14-32(20,33(23,31)30(39)40)16-43-29-26(37)34(27(42-6)19(4)44-29)45-24(28(38)46-34)8-7-9-25(36)41-5/h12,15,17-22,24,26-27,29,37H,7-11,13-14,16H2,1-6H3,(H,39,40)

InChI Key

XKGRSIKVWMUHED-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
Curvularia hawaiiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Ketal
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Methyl ester
Meta-dioxolane
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
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

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

162814088

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid (NP0328982)

MOL for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D MOL for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D SDF for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D-SDF for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

PDB for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D PDB for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

SMILES for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

INCHI for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

Structure for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D Structure for NP0328982 (9-formyl-2-({[6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)