NP-MRD: Showing NP-Card for Zerumin A (NP0141154)

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Record Information

Version

1.0

Created at

2022-06-29 22:13:45 UTC

Updated at

2022-06-29 22:13:45 UTC

NP-MRD ID

NP0141154

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zerumin A

Description

Zerumin A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Zerumin A is found in Alpinia calcarata, Alpinia zerumbet, Curcuma heyneana and Zingiber ottensii. Based on a literature review very few articles have been published on Zerumin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -0.5250   -3.3040    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.0067    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -1.3266    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -0.2560    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.0744    0.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8341    0.9151    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    0.1379   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    1.4630    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    2.0329   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    1.7560   -1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    0.4618   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    0.1536    0.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2013    1.2996    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -1.1489    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7364   -1.1256    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -0.3959   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -0.9054   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -2.3452   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -2.8156   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.1446   -1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.2760   -1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    1.9924   -1.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.9962   -2.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -3.7543    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -3.9288    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -2.1102    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -0.9149    3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329    0.6579    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.6280    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -1.0759    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -0.3772   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771   -0.4947   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    0.9392   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    1.9325    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    0.7054    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    2.2531    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    2.9026   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    2.4013   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.5656   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    1.7127   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.4095   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.4832   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    2.0513    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.8391    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    1.0696    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -1.7116   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -0.7254    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -2.1694    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.6811   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -2.9891   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034   -0.6294   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.3863   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    2.4742   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 17 18  1  0
 18 19  2  0
 14  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 12  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  6
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 18 50  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  6
M  END


  Mrv1652306302200132D          

 23 24  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC[C@]2(C)[C@@H](C\C=C(\CC(O)=O)C=O)C(=C)CC[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7-/t16-,17-,20+/m0/s1

> <INCHI_KEY>
ZAWWSYIDZKWRAI-DTFKRFDDSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.723   1.360   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.723   1.360   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22   23                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20                                                            
CONECT   22    6                                                            
CONECT   23    6                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CCC[C@]2(C)[C@@H](C\C=C(\CC(O)=O)C=O)C(=C)CC[C@@H]12

InChI Identifier

InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7-/t16-,17-,20+/m0/s1

InChI Key

ZAWWSYIDZKWRAI-DTFKRFDDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alpinia calcarata	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Curcuma heyneana	LOTUS Database	35616633
Zingiber ottensii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Medium-chain fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Alpha,beta-unsaturated aldehyde
Enal
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00046980

Chemspider ID

9898149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11723433

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Zerumin A (NP0141154)

MOL for NP0141154 (Zerumin A)

3D MOL for NP0141154 (Zerumin A)

3D SDF for NP0141154 (Zerumin A)

3D-SDF for NP0141154 (Zerumin A)

PDB for NP0141154 (Zerumin A)

3D PDB for NP0141154 (Zerumin A)

SMILES for NP0141154 (Zerumin A)

INCHI for NP0141154 (Zerumin A)

Structure for NP0141154 (Zerumin A)

3D Structure for NP0141154 (Zerumin A)