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Showing NP-Card for Quambalarine A (NP0352311)

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Record Information
Version2.0
Created at2026-02-07 03:48:11 UTC
Updated at2026-02-07 04:00:59 UTC
NP-MRD IDNP0352311
Natural Product DOIhttps://doi.org/10.57994/5585
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuambalarine A
Description Quambalarine A was first documented in 2021 (PMID: 33342211).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0352311 (Quambalarine A)


  Mrv2104 03082301012D          

 23 25  0  0  0  0            999 V2000
   -1.4289    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
   -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  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  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.1434   -1.2375    0.0000 C   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
  4 14  2  0  0  0  0
  3 15  2  0  0  0  0
 15 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
 18 21  1  0  0  0  0
 15 21  1  0  0  0  0
  2 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
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3D MOL for NP0352311 (Quambalarine A)

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3D SDF for NP0352311 (Quambalarine A)

  Mrv2104 03082301012D          

 23 25  0  0  0  0            999 V2000
   -1.4289    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
   -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  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  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.1434   -1.2375    0.0000 C   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
  4 14  2  0  0  0  0
  3 15  2  0  0  0  0
 15 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
 18 21  1  0  0  0  0
 15 21  1  0  0  0  0
  2 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC\C(O1)=C1/C(=O)C(=O)C2=C(C(O)=CC(O)=C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C16H14O7/c1-2-6-3-4-9(23-6)11-14(20)10-7(17)5-8(18)13(19)12(10)16(22)15(11)21/h5-6,17-19H,2-4H2,1H3/b11-9+

> <INCHI_KEY>
MCRZBVDNUPRMTG-PKNBQFBNNA-N

> <FORMULA>
C16H14O7

> <MOLECULAR_WEIGHT>
318.281

> <EXACT_MASS>
318.073952791

$$$$

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3D-SDF for NP0352311 (Quambalarine A)
Download
PDB for NP0352311 (Quambalarine A)
HEADER    PROTEIN                                 08-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-23         0                                  
HETATM    1  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -0.770   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       0.000  -3.080   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       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  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.074  -2.454   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.961  -6.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.056  -7.584   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.828  -4.612   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13    9                                                            
CONECT   14    4                                                            
CONECT   15    3   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   15                                                       
CONECT   22    2    6   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

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3D PDB for NP0352311 (Quambalarine A)
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SMILES for NP0352311 (Quambalarine A)
CCC1CC\C(O1)=C1/C(=O)C(=O)C2=C(C(O)=CC(O)=C2O)C1=O
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INCHI for NP0352311 (Quambalarine A)
InChI=1/C16H14O7/c1-2-6-3-4-9(23-6)11-14(20)10-7(17)5-8(18)13(19)12(10)16(22)15(11)21/h5-6,17-19H,2-4H2,1H3/b11-9+
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H14O7
Average Mass318.2810 Da
Monoisotopic Mass318.07395 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCC1CC\C(O1)=C1/C(=O)C(=O)C2=C(C(O)=CC(O)=C2O)C1=O
InChI Identifier
InChI=1/C16H14O7/c1-2-6-3-4-9(23-6)11-14(20)10-7(17)5-8(18)13(19)12(10)16(22)15(11)21/h5-6,17-19H,2-4H2,1H3/b11-9+
InChI KeyMCRZBVDNUPRMTG-PKNBQFBNNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Quambalaria cyanescens
      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.0c00930
  2. PMID: 33342211