NP-MRD: Showing NP-Card for 10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (NP0307026)

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Record Information

Version

2.0

Created at

2022-09-10 23:52:18 UTC

Updated at

2022-09-10 23:52:18 UTC

NP-MRD ID

NP0307026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

Description

Deoxyscytalidin belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is found in Scytalidium album. 10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone was first documented in 2020 (PMID: 34094403). Based on a literature review very few articles have been published on Deoxyscytalidin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201522D          

 28 30  0  0  0  0            999 V2000
   -2.5486   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -3.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    1.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    0.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.8173   -0.7367    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -1.8100    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.2232   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.3136    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    0.3538    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    1.2455   -0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3798    0.7794   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -0.4510   -2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -0.5273   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.5507   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    0.4118   -0.0818 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5299   -0.9204    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6703    3.7957   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    4.3164   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    4.5671    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    3.6591    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    4.0198    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -1.8710   -2.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -2.3740   -2.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -2.5472   -2.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -1.7058   -2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -2.0394   -2.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1794   -2.4877   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9138   -0.5255    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4153   -1.2950   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.7402    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.7962    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -2.1882    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.6220    2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    0.6975    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5439   -0.5099    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -0.5349   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -2.0137    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.4210    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    1.4122    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  7  8  1  0
  8  9  2  0
  9 10  1  0
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 13 14  1  0
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 11 16  1  0
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 17 18  2  0
 18 19  1  0
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 19 21  1  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 18  6  1  0
 27  8  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
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  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
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 14 50  1  0
 14 51  1  0
 15 52  1  0
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 15 54  1  0
 16 55  1  0
 16 56  1  0
M  END


  Mrv1652309112201522D          

 28 30  0  0  0  0            999 V2000
   -2.5486   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -3.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    1.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    0.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
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  9 24  1  0  0  0  0
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  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0307026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1CC2=C(CC(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O6/c1-3-5-7-9-14-12-16-15(19(23)27-20(16)24)10-13(8-6-4-2)11-17-18(14)22(26)28-21(17)25/h13-14H,3-12H2,1-2H3

> <INCHI_KEY>
FGSDEDSOCRDMOJ-UHFFFAOYSA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.46

> <EXACT_MASS>
388.188588622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.099173021321896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0^{4,8}]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

> <JCHEM_LOGP>
5.905186356

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.542865277155876

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
102.53239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0^{4,8}]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.757  -3.847   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.424  -3.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.090  -3.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.756  -3.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.577  -3.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.911  -3.077   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.644  -1.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.414  -0.227   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.861   0.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.308  -0.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.078  -1.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.594  -1.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.121   0.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.638   0.422   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.164   1.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.810  -3.077   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.631  -4.067   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.091  -4.067   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.615  -5.532   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.150  -6.007   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.861  -6.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.107  -5.532   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.571  -6.007   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.807   1.839   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.020   2.787   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.327   2.263   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.465   0.987   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.074   0.933   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17    6   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    8   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₆

Average Mass

388.4600 Da

Monoisotopic Mass

388.18859 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC1CC2=C(CC(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O

InChI Identifier

InChI=1S/C22H28O6/c1-3-5-7-9-14-12-16-15(19(23)27-20(16)24)10-13(8-6-4-2)11-17-18(14)22(26)28-21(17)25/h13-14H,3-12H2,1-2H3

InChI Key

FGSDEDSOCRDMOJ-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
Scytalidium album	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
2-furanone
Dihydrofuran
Carboxylic acid anhydride
Oxacycle
Organoheterocyclic compound
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

78434846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

de Mattos-Shipley KMJ, Spencer CE, Greco C, Heard DM, O'Flynn DE, Dao TT, Song Z, Mulholland NP, Vincent JL, Simpson TJ, Cox RJ, Bailey AM, Willis CL: Uncovering biosynthetic relationships between antifungal nonadrides and octadrides. Chem Sci. 2020 Oct 7;11(42):11570-11578. doi: 10.1039/d0sc04309e. [PubMed:34094403 ]
LOTUS database [Link]

Showing NP-Card for 10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (NP0307026)

MOL for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)

3D MOL for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)

3D SDF for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)

3D-SDF for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)

PDB for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)

3D PDB for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)

SMILES for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)

INCHI for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)

Structure for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)

3D Structure for NP0307026 (10-butyl-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone)