NP-MRD: Showing NP-Card for alkacellenol (NP0351902)

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Record Information

Version

2.0

Created at

2025-11-20 22:10:36 UTC

Updated at

2025-11-21 01:01:16 UTC

NP-MRD ID

NP0351902

Natural Product DOI

https://doi.org/10.57994/4973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alkacellenol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272315222D          

 23 24  0  0  1  0            999 V2000
    0.6902   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -2.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0494   -1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6227    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -1.0474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4317   -0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -1.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7075   -2.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451   -3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -2.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.8722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1585   -1.6012    0.0000 H   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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0351902

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-13(2)17-9-7-15(4)18-10-8-16(5)20(21)11-6-14(3)12-19(17)18/h8,12,15,17-21H,1,6-7,9-11H2,2-5H3/b14-12+,16-8-/t15-,17+,18+,19+,20-/m1/s1

> <INCHI_KEY>
HTADUPUSIWVSPD-LEQKOCJZSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

$$$$

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       1.288  -5.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.257  -4.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.092  -3.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.124  -2.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.194  -1.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.162   0.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.187   1.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.480   1.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.543  -1.955   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       2.673  -0.421   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       3.998  -1.449   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.877  -0.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.371   1.269   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.351  -0.631   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.282  -1.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.313  -3.398   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.787  -3.844   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.434  -4.662   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.364  -5.889   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.979  -5.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.505  -4.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.575  -3.495   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       4.029  -2.989   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   11   22                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2    9   23                                             
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O

Average Mass

288.4750 Da

Monoisotopic Mass

288.24532 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O/c1-13(2)17-9-7-15(4)18-10-8-16(5)20(21)11-6-14(3)12-19(17)18/h8,12,15,17-21H,1,6-7,9-11H2,2-5H3/b14-12+,16-8-/t15-,17+,18+,19+,20-/m1/s1

InChI Key

HTADUPUSIWVSPD-LEQKOCJZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 599 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 599 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	ning.wenbo@ufl.edu	Not Available	Not Available	2025-11-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces alkaliterrae		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

Not Available

References

General References

Showing NP-Card for alkacellenol (NP0351902)

MOL for NP0351902 (alkacellenol)

3D MOL for NP0351902 (alkacellenol)

3D SDF for NP0351902 (alkacellenol)

3D-SDF for NP0351902 (alkacellenol)

PDB for NP0351902 (alkacellenol)

3D PDB for NP0351902 (alkacellenol)

SMILES for NP0351902 (alkacellenol)

INCHI for NP0351902 (alkacellenol)

Structure for NP0351902 (alkacellenol)

3D Structure for NP0351902 (alkacellenol)