NP-MRD: Showing NP-Card for 13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one (NP0312716)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 09:44:39 UTC

Updated at

2022-09-11 09:44:39 UTC

NP-MRD ID

NP0312716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one

Description

13-Hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]Tridec-2(6)-en-3-one belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. 13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one is found in Actinoalloteichus nanshanensis. Based on a literature review very few articles have been published on 13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]Tridec-2(6)-en-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.3634    0.1186    2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    0.1007    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    0.3827    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    0.7179   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.1437   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -0.1774    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.4597    0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8865   -1.0150   -1.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1780   -0.7885   -1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.5787   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.7445    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.8279    0.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2414    1.0578    1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.5771   -2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.9449   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -0.4780    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    1.2363    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.4071   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.7973   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -1.1845    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -2.1337   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -1.3974    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -0.4548   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.8435    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    1.5683   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    1.6415    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    1.5403    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -2.0329   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.6181   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8 14  1  0
 14 15  1  0
 15  5  1  0
  5  6  2  0
  6  7  1  0
  6  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  7 12  1  0
  7  8  1  0
  4  5  1  0
 13 27  1  0
 12 26  1  6
 11 24  1  0
 11 25  1  0
 10 22  1  0
 10 23  1  0
  8 21  1  1
 15 28  1  0
 15 29  1  0
  7 20  1  1
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
M  END


  Mrv1652309112211442D          

 15 17  0  0  0  0            999 V2000
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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
  2  6  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CCOC2OCC3=C(C12)C(=O)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c12-7-2-1-6-5-15-11-10(9(6)7)8(13)3-4-14-11/h8,10-11,13H,1-5H2

> <INCHI_KEY>
YJFYYEMGRRPKKL-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.990541841422687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxy-8,10-dioxatricyclo[7.4.0.0^{2,6}]tridec-2(6)-en-3-one

> <JCHEM_LOGP>
-0.1286896303333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.270691320150974

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.633966448532583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9588854755413907

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
52.61550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-8,10-dioxatricyclo[7.4.0.0^{2,6}]tridec-2(6)-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       5.039  -1.998   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.719   1.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.062  -0.587   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.790  -1.944   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.606   2.127   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.956   3.388   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    5                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄O₄

Average Mass

210.2290 Da

Monoisotopic Mass

210.08921 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1CCOC2OCC3=C(C12)C(=O)CC3

InChI Identifier

InChI=1S/C11H14O4/c12-7-2-1-6-5-15-11-10(9(6)7)8(13)3-4-14-11/h8,10-11,13H,1-5H2

InChI Key

YJFYYEMGRRPKKL-UHFFFAOYSA-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
Actinoalloteichus nanshanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Not Available

Direct Parent

Pyrans

Alternative Parents

Substituents

Pyran
Oxane
Secondary alcohol
Ketone
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

162916359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one (NP0312716)

MOL for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)

3D MOL for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)

3D SDF for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)

3D-SDF for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)

PDB for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)

3D PDB for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)

SMILES for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)

INCHI for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)

Structure for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)

3D Structure for NP0312716 (13-hydroxy-8,10-dioxatricyclo[7.4.0.0²,⁶]tridec-2(6)-en-3-one)