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Showing NP-Card for 13-Hydroxy-7-deoxypaneolilludinic acid (NP0331377)

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Record Information
Version2.0
Created at2022-12-23 08:11:26 UTC
Updated at2024-09-03 04:15:35 UTC
NP-MRD IDNP0331377
Natural Product DOIhttps://doi.org/10.57994/0318
Secondary Accession NumbersNone
Natural Product Identification
Common Name13-Hydroxy-7-deoxypaneolilludinic acid
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)


  Mrv1652312232209112D          

 19 21  0  0  1  0            999 V2000
    2.6689    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -0.0552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4624    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    1.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -0.7844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0991   -0.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142   -1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9347   -1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -2.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
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3D MOL for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

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3D SDF for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

  Mrv1652312232209112D          

 19 21  0  0  1  0            999 V2000
    2.6689    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -0.0552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4624    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    1.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -0.7844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0991   -0.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142   -1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9347   -1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -2.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@](C)(CC1=C(C)C1(CC1)[C@H](CO)C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/t10-,11+,14+/m1/s1

> <INCHI_KEY>
CDSMHPSXRIKFJJ-SUNKGSAMSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.338

> <EXACT_MASS>
250.156894568

$$$$

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3D-SDF for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)
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PDB for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)
HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  C   UNK     0       4.982   1.905   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.383   0.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.872   0.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.162   0.864   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.360  -0.103   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.197   1.190   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.735   1.113   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.495   2.561   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.734  -0.799   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.811  -1.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.273  -1.464   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.785  -1.069   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       6.186  -2.555   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.698  -2.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.611  -3.251   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.013  -4.738   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.297  -0.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.810  -1.075   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.206   0.414   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   10                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    5   11                                                       
CONECT   11    3   10   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14    2   18   19                                             
CONECT   18   17   19                                                       
CONECT   19   18   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)
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SMILES for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)
[H][C@@]12C[C@@](C)(CC1=C(C)C1(CC1)[C@H](CO)C2)C(O)=O
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INCHI for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)
InChI=1S/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/t10-,11+,14+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22O3
Average Mass250.3380 Da
Monoisotopic Mass250.15689 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@](C)(CC1=C(C)C1(CC1)[C@H](CO)C2)C(O)=O
InChI Identifier
InChI=1S/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/t10-,11+,14+/m1/s1
InChI KeyCDSMHPSXRIKFJJ-SUNKGSAMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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.1c01022
  2. PMID: 35073082