NP-MRD: Showing NP-Card for 1-O-Methyljatamanin D (NP0141123)

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Record Information

Version

1.0

Created at

2022-06-29 22:12:07 UTC

Updated at

2022-06-29 22:12:08 UTC

NP-MRD ID

NP0141123

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-Methyljatamanin D

Description

1-O-Methyljatamanin D belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. It was first documented in 2022 (PMID: 35868830). Based on a literature review a significant number of articles have been published on 1-O-Methyljatamanin D (PMID: 35868785) (PMID: 35868775) (PMID: 35868774) (PMID: 35868772).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.8946    2.5384   -1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    1.4233   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.3295   -0.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7345    1.1936   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.2794   -0.9168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7970   -0.7041    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -0.9067   -0.6350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7815   -2.3518   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -0.7860   -1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    0.1456   -1.4441 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0691   -0.1780   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.3564    0.8029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7298    0.3743    1.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -0.4453    2.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -0.0564    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6396    2.5368   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    3.4476   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455    2.1310    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    1.6633   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    1.6724   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -0.5485   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -0.1599    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -2.9839   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -2.5633    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -2.6700   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.1879   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.4314    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.0782    3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.1101    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.2139    3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.2481    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  1
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3 15  1  0
  3  2  1  0
  2  1  2  3
 15 12  1  0
  2 10  1  0
 15  7  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 12 27  1  1
 10 26  1  6
  8 23  1  0
  8 24  1  0
  8 25  1  0
  5 21  1  6
  6 22  1  0
  4 19  1  0
  4 20  1  0
  3 18  1  1
 15 31  1  1
  1 16  1  0
  1 17  1  0
M  END

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       1.331  -1.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.875  -0.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.353  -0.159   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.697   1.347   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.432   0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.177   1.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.541   2.588   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.972   1.595   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.564  -0.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.419   0.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.430   1.915   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.232  -1.278   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.556   4.128   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.897   4.885   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.904  -1.049   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   12                                             
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9    2                                                       
CONECT   13    7   14                                                       
CONECT   14   13                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆O₄

Average Mass

212.2450 Da

Monoisotopic Mass

212.10486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1O[C@H]2O[C@]3(C)[C@@H](O)C[C@@H]([C@H]13)C2=C

InChI Identifier

InChI=1S/C11H16O4/c1-5-6-4-7(12)11(2)8(6)10(13-3)14-9(5)15-11/h6-10,12H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,11-/m1/s1

InChI Key

JOARLHBRILUKFM-UATFONFRSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxane
Meta-dioxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

Not Available

Chemspider ID

33823901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124708169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Davoren M, O'Reilly K, Mohan D, Kennedy HG: Prospective cohort study of the evaluation of patient benefit from the redevelopment of a complete national forensic mental health service: the Dundrum Forensic Redevelopment Evaluation Study (D-FOREST) protocol. BMJ Open. 2022 Jul 22;12(7):e058581. doi: 10.1136/bmjopen-2021-058581. [PubMed:35868830 ]
Fani N, Enayati MH, Rostamabadi H, Falsafi SR: Encapsulation of bioactives within electrosprayed kappa-carrageenan nanoparticles. Carbohydr Polym. 2022 Oct 15;294:119761. doi: 10.1016/j.carbpol.2022.119761. Epub 2022 Jun 22. [PubMed:35868785 ]
Zhao LN, Cao YB, Luo Q, Xu YL, Li N, Wang CX, Xu JW: Overexpression of phosphomannomutase increases the production and bioactivities of Ganoderma exopolysaccharides. Carbohydr Polym. 2022 Oct 15;294:119828. doi: 10.1016/j.carbpol.2022.119828. Epub 2022 Jul 5. [PubMed:35868775 ]
Yin R, Pan Y, Cai Y, Yang F, Gao N, Ruzemaimaiti D, Zhao J: Re-understanding of structure and anticoagulation: Fucosylated chondroitin sulfate from sea cucumber Ludwigothurea grisea. Carbohydr Polym. 2022 Oct 15;294:119826. doi: 10.1016/j.carbpol.2022.119826. Epub 2022 Jul 5. [PubMed:35868774 ]
da Silva Milhorini S, de Lima Bellan D, Zavadinack M, Simas FF, Smiderle FR, de Santana-Filho AP, Sassaki GL, Iacomini M: Antimelanoma effect of a fucoxylomannan isolated from Ganoderma lucidum fruiting bodies. Carbohydr Polym. 2022 Oct 15;294:119823. doi: 10.1016/j.carbpol.2022.119823. Epub 2022 Jul 2. [PubMed:35868772 ]

Showing NP-Card for 1-O-Methyljatamanin D (NP0141123)

MOL for NP0141123 (1-O-Methyljatamanin D)

3D MOL for NP0141123 (1-O-Methyljatamanin D)

3D SDF for NP0141123 (1-O-Methyljatamanin D)

3D-SDF for NP0141123 (1-O-Methyljatamanin D)

PDB for NP0141123 (1-O-Methyljatamanin D)

3D PDB for NP0141123 (1-O-Methyljatamanin D)

SMILES for NP0141123 (1-O-Methyljatamanin D)

INCHI for NP0141123 (1-O-Methyljatamanin D)

Structure for NP0141123 (1-O-Methyljatamanin D)

3D Structure for NP0141123 (1-O-Methyljatamanin D)