NP-MRD: Showing NP-Card for Scytalpolyol B (NP0331979)

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Record Information

Version

1.0

Created at

2023-10-14 04:09:12 UTC

Updated at

2024-04-19 09:57:13 UTC

NP-MRD ID

NP0331979

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scytalpolyol B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10142304092D          

 31 30  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9552    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 16 20  1  0  0  0  0
 14 21  1  6  0  0  0
 13 22  1  1  0  0  0
 12 23  1  0  0  0  0
 10 24  1  6  0  0  0
  9 25  1  1  0  0  0
  8 26  1  0  0  0  0
  6 27  1  6  0  0  0
  5 28  1  1  0  0  0
  4 29  1  1  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END


  Mrv2104 10142304092D          

 31 30  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9552    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 16 20  1  0  0  0  0
 14 21  1  6  0  0  0
 13 22  1  1  0  0  0
 12 23  1  0  0  0  0
 10 24  1  6  0  0  0
  9 25  1  1  0  0  0
  8 26  1  0  0  0  0
  6 27  1  6  0  0  0
  5 28  1  1  0  0  0
  4 29  1  1  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C(\C)=C\[C@H](C)[C@H](O)C(\C)=C\[C@H](C)[C@H](O)C(\C)=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C26H46O4/c1-10-16(2)11-18(4)24(28)20(6)13-22(8)26(30)23(9)14-21(7)25(29)19(5)12-17(3)15-27/h12-16,18-20,23-26,28-30H,10-11H2,1-9H3/b17-12+,21-14+,22-13+/t16-,18-,19-,20-,23-,24+,25-,26+/m0/s1

> <INCHI_KEY>
DBBUARHULXYTEC-SLRQQXHISA-N

> <FORMULA>
C26H46O4

> <MOLECULAR_WEIGHT>
422.65

> <EXACT_MASS>
422.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.38732723509419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S)-5,9,13-trihydroxy-2,4,6,8,10,12,14,16-octamethyloctadeca-2,6,10-trienal

> <JCHEM_LOGP>
5.041926805

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.837200889561704

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.772836802674615

> <JCHEM_PKA_STRONGEST_BASIC>
-0.51447181470978

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
128.74329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S)-5,9,13-trihydroxy-2,4,6,8,10,12,14,16-octamethyloctadeca-2,6,10-trienal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-OCT-23         0                                  
HETATM    1  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.382   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.716   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.049   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.383   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.717   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.050   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.384   2.667   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0     -11.384   1.127   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0     -12.718   3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.050   4.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.383   4.977   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.049   1.127   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.716   4.977   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.048   4.977   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.715   1.127   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23   12                                                            
CONECT   24   10                                                            
CONECT   25    9                                                            
CONECT   26    8                                                            
CONECT   27    6                                                            
CONECT   28    5                                                            
CONECT   29    4                                                            
CONECT   30    2   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₆O₄

Average Mass

422.6500 Da

Monoisotopic Mass

422.33961 Da

IUPAC Name

(2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S)-5,9,13-trihydroxy-2,4,6,8,10,12,14,16-octamethyloctadeca-2,6,10-trienal

Traditional Name

(2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S)-5,9,13-trihydroxy-2,4,6,8,10,12,14,16-octamethyloctadeca-2,6,10-trienal

CAS Registry Number

Not Available

SMILES

[H]C(=O)C(\C)=C\[C@H](C)[C@H](O)C(\C)=C\[C@H](C)[C@H](O)C(\C)=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC

InChI Identifier

InChI=1S/C26H46O4/c1-10-16(2)11-18(4)24(28)20(6)13-22(8)26(30)23(9)14-21(7)25(29)19(5)12-17(3)15-27/h12-16,18-20,23-26,28-30H,10-11H2,1-9H3/b17-12+,21-14+,22-13+/t16-,18-,19-,20-,23-,24+,25-,26+/m0/s1

InChI Key

DBBUARHULXYTEC-SLRQQXHISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jrivera@iquimica.unam.mx	Not Available	Not Available	2023-10-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jrivera@iquimica.unam.mx	Not Available	Not Available	2023-10-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jrivera@iquimica.unam.mx	Not Available	Not Available	2023-10-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jrivera@iquimica.unam.mx	Not Available	Not Available	2023-10-14	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jrivera@iquimica.unam.mx	Not Available	Not Available	2023-10-14	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	jrivera@iquimica.unam.mx	Not Available	Not Available	2023-10-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	5.04	ChemAxon
pKa (Strongest Acidic)	18.77	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	128.74 m³·mol⁻¹	ChemAxon
Polarizability	51.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Scytalpolyol B (NP0331979)

MOL for NP0331979 (Scytalpolyol B)

3D MOL for NP0331979 (Scytalpolyol B)

3D SDF for NP0331979 (Scytalpolyol B)

3D-SDF for NP0331979 (Scytalpolyol B)

PDB for NP0331979 (Scytalpolyol B)

3D PDB for NP0331979 (Scytalpolyol B)

SMILES for NP0331979 (Scytalpolyol B)

INCHI for NP0331979 (Scytalpolyol B)

Structure for NP0331979 (Scytalpolyol B)

3D Structure for NP0331979 (Scytalpolyol B)