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Showing NP-Card for perenniporide E (NP0351635)

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Record Information
Version2.0
Created at2025-10-02 18:51:04 UTC
Updated at2025-12-20 01:41:08 UTC
NP-MRD IDNP0351635
Natural Product DOIhttps://doi.org/10.57994/4699
Secondary Accession NumbersNone
Natural Product Identification
Common Nameperenniporide E
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0351635 (perenniporide E)


  Mrv2104 04082312022D          

 23 24  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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  0  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
    0.0000    0.0000    0.0000 O   0  0  0  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  2  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    2.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 O   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
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3D MOL for NP0351635 (perenniporide E)

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3D SDF for NP0351635 (perenniporide E)

  Mrv2104 04082312022D          

 23 24  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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  0  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
    0.0000    0.0000    0.0000 O   0  0  0  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  2  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    2.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 O   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(OC)C=C2C(C(=O)C=C(OC)[C@@]2(O)CC(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O7/c1-4-8-11(22-2)5-9-14(15(8)20)10(17)6-12(23-3)16(9,21)7-13(18)19/h5-6,20-21H,4,7H2,1-3H3,(H,18,19)/t16-/m1/s1

> <INCHI_KEY>
UIAXRHPHQRCXEF-MRXNPFEDSA-N

> <FORMULA>
C16H18O7

> <MOLECULAR_WEIGHT>
322.313

> <EXACT_MASS>
322.10525292

$$$$

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3D-SDF for NP0351635 (perenniporide E)
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PDB for NP0351635 (perenniporide E)
HEADER    PROTEIN                                 08-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-APR-23         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.204   2.627   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.721   2.894   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.214   3.807   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.657   1.180   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   12   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7                                                            
CONECT   13    7   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   13    2                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

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3D PDB for NP0351635 (perenniporide E)
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SMILES for NP0351635 (perenniporide E)
CCC1=C(OC)C=C2C(C(=O)C=C(OC)[C@@]2(O)CC(O)=O)=C1O
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INCHI for NP0351635 (perenniporide E)
InChI=1S/C16H18O7/c1-4-8-11(22-2)5-9-14(15(8)20)10(17)6-12(23-3)16(9,21)7-13(18)19/h5-6,20-21H,4,7H2,1-3H3,(H,18,19)/t16-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H18O7
Average Mass322.3130 Da
Monoisotopic Mass322.10525 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCC1=C(OC)C=C2C(C(=O)C=C(OC)[C@@]2(O)CC(O)=O)=C1O
InChI Identifier
InChI=1S/C16H18O7/c1-4-8-11(22-2)5-9-14(15(8)20)10(17)6-12(23-3)16(9,21)7-13(18)19/h5-6,20-21H,4,7H2,1-3H3,(H,18,19)/t16-/m1/s1
InChI KeyUIAXRHPHQRCXEF-MRXNPFEDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)nicholas_oberlies@uncg.eduUNCG Oberlies LabReema A. Al-Qiam2025-10-02View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)nicholas_oberlies@uncg.eduUNCG Oberlies LabReema A. Al-Qiam2025-10-02View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pyrenochaetopsis
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.5c01209
  2. PMID: 41328757