NP-MRD: Showing NP-Card for chitino-2,5(6),9(10)-triene (NP0342001)

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Record Information

Version

2.0

Created at

2024-12-01 18:49:41 UTC

Updated at

2025-02-11 21:35:09 UTC

NP-MRD ID

NP0342001

Natural Product DOI

https://doi.org/10.57994/3494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chitino-2,5(6),9(10)-triene

Description

Based on a literature review very few articles have been published on chitino-2,5(6),9(10)-triene.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02282318592D          

 21 22  0  0  1  0            999 V2000
    1.2782   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4056   -0.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    0.2512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6340   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4056    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0342001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12\C=C(C)\CC\C=C(C)\C\C=C\[C@@]1(C)CC[C@@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-15(2)18-11-13-20(5)12-7-10-16(3)8-6-9-17(4)14-19(18)20/h7-8,12,14-15,18-19H,6,9-11,13H2,1-5H3/b12-7+,16-8+,17-14+/t18-,19-,20+/m1/s1

> <INCHI_KEY>
ALFOYHUZBKPXQM-SDCNMTBJSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5240781334559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,12aR)-5,9,12a-trimethyl-3-(propan-2-yl)-1H,2H,3H,3aH,6H,7H,10H,12aH-cyclopenta[11]annulene

> <JCHEM_LOGP>
6.164747820999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
92.5941

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aR,12aS)-1-isopropyl-3a,7,11-trimethyl-1H,2H,3H,6H,9H,10H,12aH-cyclopenta[11]annulene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-FEB-23         0                                  
HETATM    1  C   UNK     0       2.386  -2.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.127  -0.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.222   0.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.757   0.945   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       0.757  -0.595   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      -0.708   0.469   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.183  -0.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.690  -1.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.153  -2.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.613   1.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.708   2.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.757   2.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.757   4.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.222   2.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.127   4.382   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.667   4.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.437   3.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.977   3.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.667   1.715   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.437   0.381   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.667  -0.953   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   12                                             
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    4   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂

Average Mass

272.4760 Da

Monoisotopic Mass

272.25040 Da

IUPAC Name

(3R,3aS,12aR)-5,9,12a-trimethyl-3-(propan-2-yl)-1H,2H,3H,3aH,6H,7H,10H,12aH-cyclopenta[11]annulene

Traditional Name

(1R,3aR,12aS)-1-isopropyl-3a,7,11-trimethyl-1H,2H,3H,6H,9H,10H,12aH-cyclopenta[11]annulene

CAS Registry Number

Not Available

SMILES

[H][C@]12\C=C(C)\CC\C=C(C)\C\C=C\[C@@]1(C)CC[C@@H]2C(C)C

InChI Identifier

InChI=1S/C20H32/c1-15(2)18-11-13-20(5)12-7-10-16(3)8-6-9-17(4)14-19(18)20/h7-8,12,14-15,18-19H,6,9-11,13H2,1-5H3/b12-7+,16-8+,17-14+/t18-,19-,20+/m1/s1

InChI Key

ALFOYHUZBKPXQM-SDCNMTBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2024-12-01	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2024-12-01	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2024-12-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2024-12-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2024-12-01	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 599 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2024-12-01	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2024-12-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2024-12-01	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chitinophaga japonensis		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
logP	6.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.59 m³·mol⁻¹	ChemAxon
Polarizability	34.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for chitino-2,5(6),9(10)-triene (NP0342001)

MOL for NP0342001 (chitino-2,5(6),9(10)-triene)

3D MOL for NP0342001 (chitino-2,5(6),9(10)-triene)

3D SDF for NP0342001 (chitino-2,5(6),9(10)-triene)

3D-SDF for NP0342001 (chitino-2,5(6),9(10)-triene)

PDB for NP0342001 (chitino-2,5(6),9(10)-triene)

3D PDB for NP0342001 (chitino-2,5(6),9(10)-triene)

SMILES for NP0342001 (chitino-2,5(6),9(10)-triene)

INCHI for NP0342001 (chitino-2,5(6),9(10)-triene)

Structure for NP0342001 (chitino-2,5(6),9(10)-triene)

3D Structure for NP0342001 (chitino-2,5(6),9(10)-triene)