Np mrd loader

Showing NP-Card for Elegansin B (NP0353714)

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Record Information
Version2.0
Created at2026-02-24 21:03:34 UTC
Updated at2026-02-25 00:02:13 UTC
NP-MRD IDNP0353714
Natural Product DOIhttps://doi.org/10.57994/8253
Secondary Accession NumbersNone
Natural Product Identification
Common NameElegansin B
Description Elegansin B was first documented in 2021 (PMID: 34110821).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353714 (Elegansin B)


  Mrv2104 03252318152D          

 24 27  0  0  1  0            999 V2000
    4.8787    0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -0.7199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2420   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9976   -0.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    0.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5400    0.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7412    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6279    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  6  0  0  0
 14 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
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
Download

3D MOL for NP0353714 (Elegansin B)

Download
3D SDF for NP0353714 (Elegansin B)

  Mrv2104 03252318152D          

 24 27  0  0  1  0            999 V2000
    4.8787    0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -0.7199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2420   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9976   -0.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    0.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5400    0.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7412    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6279    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  6  0  0  0
 14 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
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC3=C[C@@]4(OO[C@]3([C@H](C)O4)[C@@]1(C)CCCC2(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-13(2)19-12-15-8-9-16-17(4,5)10-7-11-18(16,6)20(15,23-22-19)14(3)21-19/h12-14,16H,7-11H2,1-6H3/t14-,16-,18-,19+,20-/m0/s1

> <INCHI_KEY>
AGGDZSGGOUDESQ-IHXHSXLNSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

$$$$

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3D-SDF for NP0353714 (Elegansin B)
Download
PDB for NP0353714 (Elegansin B)
HEADER    PROTEIN                                 25-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-23         0                                  
HETATM    1  H   UNK     0       9.107   0.094   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       8.556  -1.344   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.918  -2.794   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.332  -2.847   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.336  -1.606   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.667  -2.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.403  -0.835   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.729  -0.846   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.578   0.206   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.978  -0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.741   1.285   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.117   2.779   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.102   0.756   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.586  -0.148   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.772   1.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.137   1.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.658   1.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.628   0.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.077  -1.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.495  -1.702   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.372  -2.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.893  -1.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.397  -2.592   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.122   0.025   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13   22                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   14                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7                                                       
CONECT   14   10    2   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    7   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0353714 (Elegansin B)
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SMILES for NP0353714 (Elegansin B)
[H][C@@]12CCC3=C[C@@]4(OO[C@]3([C@H](C)O4)[C@@]1(C)CCCC2(C)C)C(C)C
Download
INCHI for NP0353714 (Elegansin B)
InChI=1S/C20H32O3/c1-13(2)19-12-15-8-9-16-17(4,5)10-7-11-18(16,6)20(15,23-22-19)14(3)21-19/h12-14,16H,7-11H2,1-6H3/t14-,16-,18-,19+,20-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H32O3
Average Mass320.4730 Da
Monoisotopic Mass320.23514 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC3=C[C@@]4(OO[C@]3([C@H](C)O4)[C@@]1(C)CCCC2(C)C)C(C)C
InChI Identifier
InChI=1S/C20H32O3/c1-13(2)19-12-15-8-9-16-17(4,5)10-7-11-18(16,6)20(15,23-22-19)14(3)21-19/h12-14,16H,7-11H2,1-6H3/t14-,16-,18-,19+,20-/m0/s1
InChI KeyAGGDZSGGOUDESQ-IHXHSXLNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)[email protected]Not AvailableNot Available2026-02-24View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)[email protected]Not AvailableNot Available2026-02-24View Spectrum
Species
Species of Origin
Species NameSourceReference
Kaempferia elegans
      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.0c01292