NP-MRD: Showing NP-Card for Withacoagulin A (NP0352548)

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Record Information

Version

2.0

Created at

2026-02-13 03:56:06 UTC

Updated at

2026-02-13 04:09:12 UTC

NP-MRD ID

NP0352548

Natural Product DOI

https://doi.org/10.57994/6617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Withacoagulin A

Description

Withacoagulin A was first documented in 2009 (PMID: 19774603).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03142301092D          

 36 40  0  0  1  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8673    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093    1.6043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268    1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136    2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295    2.0463    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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
  7 16  1  1  0  0  0
  6 17  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END


  Mrv2104 03142301092D          

 36 40  0  0  1  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8673    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093    1.6043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268    1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136    2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295    2.0463    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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
  7 16  1  1  0  0  0
  6 17  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@](C)(O)[C@@]1(O)CC=C2[C@]3([H])CC=C4C=CCC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)28(32)14-12-20-19-10-9-18-7-6-8-22(29)26(18,4)21(19)11-13-25(20,28)3/h6-7,9,12,19,21,23,31-32H,8,10-11,13-15H2,1-5H3/t19-,21-,23+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
IIFVFTBYLNRNON-UUKUVDNFSA-N

> <FORMULA>
C28H36O5

> <MOLECULAR_WEIGHT>
452.591

> <EXACT_MASS>
452.256274259

$$$$

HEADER    PROTEIN                                 14-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAR-23         0                                  
HETATM    1  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       3.842  -0.136   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       5.882   1.583   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.163   3.327   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.357   2.399   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.952   0.979   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.777   2.995   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      10.552   3.927   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      13.003   2.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.423   2.658   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.649   1.725   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.618   4.185   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.392   5.118   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.972   4.522   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.587   6.645   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.038   4.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.762   3.820   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19   22                                             
CONECT    3    2    4   20                                                  
CONECT    4    3    5    6   15                                             
CONECT    5    4                                                            
CONECT    6    4    7   17   18                                             
CONECT    7    6    8   12   16                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14    4                                                       
CONECT   16    7                                                            
CONECT   17    6                                                            
CONECT   18    6   19                                                       
CONECT   19   18    2                                                       
CONECT   20    3   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   36                                             
CONECT   25   24                                                            
CONECT   26   24   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   26                                                       
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   24                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₅

Average Mass

452.5910 Da

Monoisotopic Mass

452.25627 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@](C)(O)[C@@]1(O)CC=C2[C@]3([H])CC=C4C=CCC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C28H36O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)28(32)14-12-20-19-10-9-18-7-6-8-22(29)26(18,4)21(19)11-13-25(20,28)3/h6-7,9,12,19,21,23,31-32H,8,10-11,13-15H2,1-5H3/t19-,21-,23+,25-,26-,27-,28+/m0/s1

InChI Key

IIFVFTBYLNRNON-UUKUVDNFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Pyridine-d5, simulated)	[email protected]	Not Available	Not Available	2026-02-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Pyridine-d5, simulated)	[email protected]	Not Available	Not Available	2026-02-13	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Withania coagulans		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for Withacoagulin A (NP0352548)

MOL for NP0352548 (Withacoagulin A)

3D MOL for NP0352548 (Withacoagulin A)

3D SDF for NP0352548 (Withacoagulin A)

3D-SDF for NP0352548 (Withacoagulin A)

PDB for NP0352548 (Withacoagulin A)

3D PDB for NP0352548 (Withacoagulin A)

SMILES for NP0352548 (Withacoagulin A)

INCHI for NP0352548 (Withacoagulin A)

Structure for NP0352548 (Withacoagulin A)

3D Structure for NP0352548 (Withacoagulin A)