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Showing NP-Card for isohydropyrene (NP0351903)

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Record Information
Version2.0
Created at2025-11-20 22:28:08 UTC
Updated at2025-11-21 01:01:16 UTC
NP-MRD IDNP0351903
Natural Product DOIhttps://doi.org/10.57994/4974
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisohydropyrene
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0351903 (isohydropyrene)


  Mrv2104 05272315402D          

 20 23  0  0  1  0            999 V2000
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
Download

3D MOL for NP0351903 (isohydropyrene)

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3D SDF for NP0351903 (isohydropyrene)

  Mrv2104 05272315402D          

 20 23  0  0  1  0            999 V2000
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CCC2=C(C)C[C@]3(C)CCC[C@]4(C)CC[C@@H]1[C@H]2[C@@H]34

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,16-18H,5-12H2,1-4H3/t13-,16+,17+,18-,19-,20+/m1/s1

> <INCHI_KEY>
ZICIOYHSPPGFSB-JPIJUCBSSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

$$$$

Download
3D-SDF for NP0351903 (isohydropyrene)
Download
PDB for NP0351903 (isohydropyrene)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.461  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   20                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6   12                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    3   10   13                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11    4                                                       
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

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3D PDB for NP0351903 (isohydropyrene)
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SMILES for NP0351903 (isohydropyrene)
C[C@@H]1CCC2=C(C)C[C@]3(C)CCC[C@]4(C)CC[C@@H]1[C@H]2[C@@H]34
Download
INCHI for NP0351903 (isohydropyrene)
InChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,16-18H,5-12H2,1-4H3/t13-,16+,17+,18-,19-,20+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H32
Average Mass272.4760 Da
Monoisotopic Mass272.25040 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@@H]1CCC2=C(C)C[C@]3(C)CCC[C@]4(C)CC[C@@H]1[C@H]2[C@@H]34
InChI Identifier
InChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,16-18H,5-12H2,1-4H3/t13-,16+,17+,18-,19-,20+/m1/s1
InChI KeyZICIOYHSPPGFSB-JPIJUCBSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 599 MHz, C6D6, experimental)ning.wenbo@ufl.eduNot AvailableNot Available2025-11-20View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 599 MHz, C6D6, experimental)ning.wenbo@ufl.eduNot AvailableNot Available2025-11-20View Spectrum
1D NMR1H NMR Spectrum (1D, 599 MHz, C6D6, experimental)ning.wenbo@ufl.eduNot AvailableNot Available2025-11-20View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)ning.wenbo@ufl.eduNot AvailableNot Available2025-11-20View Spectrum
1D NMR1H NMR Spectrum (1D, 599 MHz, C6D6, experimental)ning.wenbo@ufl.eduNot AvailableNot Available2025-11-20View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, C6D6, experimental)ning.wenbo@ufl.eduNot AvailableNot Available2025-11-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C6D6, experimental)ning.wenbo@ufl.eduNot AvailableNot Available2025-11-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C6D6, experimental)ning.wenbo@ufl.eduNot AvailableNot Available2025-11-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces alkaliterrae
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References