NP-MRD: Showing NP-Card for Dichrocephnoid C (NP0331427)

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Record Information

Version

2.0

Created at

2022-12-25 08:10:57 UTC

Updated at

2024-09-03 04:15:43 UTC

NP-MRD ID

NP0331427

Natural Product DOI

https://doi.org/10.57994/0376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dichrocephnoid C

Description

Based on a literature review very few articles have been published on Dichrocephnoid C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312252209102D          

 23 24  0  0  1  0            999 V2000
   -4.6788    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    2.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1485    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    3.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431    3.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913    2.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5842    1.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    1.3137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    0.6817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0198   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.6002    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
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 12 19  1  6  0  0  0
 12 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC=C(C(O)=O)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-12-8-10-18(3)13(16(20)21)6-5-7-14(18)17(12,2)11-9-15(19)22-4/h6,12,14H,5,7-11H2,1-4H3,(H,20,21)/t12-,14-,17+,18+/m1/s1

> <INCHI_KEY>
GSLMOMKGLYREKI-NMVRNDPTSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.418

> <EXACT_MASS>
308.198759382

$$$$

HEADER    PROTEIN                                 25-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-DEC-22         0                                  
HETATM    1  C   UNK     0      -8.734   4.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.217   4.167   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.744   5.614   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.260   5.881   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.787   7.329   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0     -10.250   4.702   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.754   6.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.237   6.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.711   5.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.701   3.899   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -6.690   2.720   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -5.174   2.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.840   3.222   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.506   2.452   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.161   2.452   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.495   3.222   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.173   4.762   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.184   1.273   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.164   1.273   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.637  -0.175   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.680   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.207   2.987   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   23                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13   19   20                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   12                                                            
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    2                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈O₄

Average Mass

308.4180 Da

Monoisotopic Mass

308.19876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC=C(C(O)=O)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=O)OC

InChI Identifier

InChI=1S/C18H28O4/c1-12-8-10-18(3)13(16(20)21)6-5-7-14(18)17(12,2)11-9-15(19)22-4/h6,12,14H,5,7-11H2,1-4H3,(H,20,21)/t12-,14-,17+,18+/m1/s1

InChI Key

GSLMOMKGLYREKI-NMVRNDPTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132557127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dichrocephnoid C (NP0331427)

MOL for NP0331427 (Dichrocephnoid C)

3D MOL for NP0331427 (Dichrocephnoid C)

3D SDF for NP0331427 (Dichrocephnoid C)

3D-SDF for NP0331427 (Dichrocephnoid C)

PDB for NP0331427 (Dichrocephnoid C)

3D PDB for NP0331427 (Dichrocephnoid C)

SMILES for NP0331427 (Dichrocephnoid C)

INCHI for NP0331427 (Dichrocephnoid C)

Structure for NP0331427 (Dichrocephnoid C)

3D Structure for NP0331427 (Dichrocephnoid C)