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Showing NP-Card for Ainsliaene A (NP0351791)

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Record Information
Version2.0
Created at2025-11-05 06:45:52 UTC
Updated at2025-12-20 01:35:35 UTC
NP-MRD IDNP0351791
Natural Product DOIhttps://doi.org/10.57994/4861
Secondary Accession NumbersNone
Natural Product Identification
Common NameAinsliaene A
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0351791 (Ainsliaene A)


  Mrv2104 05112323582D          

 18 20  0  0  1  0            999 V2000
    0.9998   -1.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3546    0.1798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    0.3855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3072    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -1.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1031   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7216    0.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  6  0  0  0
 12 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
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3D MOL for NP0351791 (Ainsliaene A)

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3D SDF for NP0351791 (Ainsliaene A)

  Mrv2104 05112323582D          

 18 20  0  0  1  0            999 V2000
    0.9998   -1.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3546    0.1798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    0.3855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3072    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -1.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1031   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7216    0.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  6  0  0  0
 12 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@H](C)[C@]11[C@H](O)C[C@@H](C=C1CO)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9-4-5-12-14(2,3)10-6-11(8-16)15(9,12)13(17)7-10/h6,9-10,12-13,16-17H,4-5,7-8H2,1-3H3/t9-,10+,12+,13+,15+/m0/s1

> <INCHI_KEY>
ZSTSYFVCLCRGDN-KHBBOIOASA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

$$$$

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3D-SDF for NP0351791 (Ainsliaene A)
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PDB for NP0351791 (Ainsliaene A)
HEADER    PROTEIN                                 11-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-23         0                                  
HETATM    1  H   UNK     0       1.866  -2.839   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.269  -1.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.529   0.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.987   0.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.574   2.203   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.128  -0.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.696  -1.735   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.266   0.838   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.659   2.327   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.145   2.731   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.470  -0.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.216  -2.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.926  -1.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850  -0.124   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.080   0.802   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.522  -2.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.906  -4.054   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.497  -3.712   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   16                                             
CONECT    3    2    4    8   14                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2                                                       
CONECT    8    3    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16   12    2   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

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3D PDB for NP0351791 (Ainsliaene A)
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SMILES for NP0351791 (Ainsliaene A)
[H][C@]12CC[C@H](C)[C@]11[C@H](O)C[C@@H](C=C1CO)C2(C)C
Download
INCHI for NP0351791 (Ainsliaene A)
InChI=1S/C15H24O2/c1-9-4-5-12-14(2,3)10-6-11(8-16)15(9,12)13(17)7-10/h6,9-10,12-13,16-17H,4-5,7-8H2,1-3H3/t9-,10+,12+,13+,15+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12CC[C@H](C)[C@]11[C@H](O)C[C@@H](C=C1CO)C2(C)C
InChI Identifier
InChI=1S/C15H24O2/c1-9-4-5-12-14(2,3)10-6-11(8-16)15(9,12)13(17)7-10/h6,9-10,12-13,16-17H,4-5,7-8H2,1-3H3/t9-,10+,12+,13+,15+/m0/s1
InChI KeyZSTSYFVCLCRGDN-KHBBOIOASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)211123070025@zjut.edu.cnZhejiang University of TechnologyLu Guo2025-11-05View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)211123070025@zjut.edu.cnZhejiang University of TechnologyLu Guo2025-11-05View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)211123070025@zjut.edu.cnZhejiang University of TechnologyLu Guo2025-11-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)211123070025@zjut.edu.cnZhejiang University of TechnologyLu Guo2025-11-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)211123070025@zjut.edu.cnZhejiang University of TechnologyLu Guo2025-11-05View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)211123070025@zjut.edu.cnZhejiang University of TechnologyLu Guo2025-11-05View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)211123070025@zjut.edu.cnZhejiang University of TechnologyLu Guo2025-11-05View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ainsliaea Ainsliaea pertyoides
      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