NP-MRD: Showing NP-Card for 6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate (NP0259175)

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Record Information

Version

2.0

Created at

2022-09-08 00:57:28 UTC

Updated at

2022-09-08 00:57:28 UTC

NP-MRD ID

NP0259175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate

Description

6,7,18,19,24-Pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate is found in Daldinia concentrica. 6,7,18,19,24-Pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261504122D          

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M  END

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M  END


  Mrv1533004261504122D          

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    1.2375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   12.8605    0.0000 O   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
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 13 37  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC(C)=CCCC(C)(O)C(O)CCC(C)=CCCC=C(C)CCC(O)C(C)(O)CCC=C(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O7/c1-24(16-18-29(35)31(6,37)20-10-14-26(3)22-33)12-8-9-13-25(2)17-19-30(36)32(7,38)21-11-15-27(4)23-39-28(5)34/h12-15,29-30,33,35-38H,8-11,16-23H2,1-7H3

> <INCHI_KEY>
FBTWHMZRGOCBMO-UHFFFAOYSA-N

> <FORMULA>
C32H56O7

> <MOLECULAR_WEIGHT>
552.793

> <EXACT_MASS>
552.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.14774950273626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.176624488333335

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.994775436876349

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.425688978581455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079704276229413

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
161.8599

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      10.780  21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.010  22.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  22.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.700  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  21.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  19.235   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.056  20.775   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.620  18.672   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.390  17.338   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.080  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.310  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.310   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.770   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.080   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080   5.335   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.620   5.335   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.644   3.231   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.976   4.771   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.620  -2.667   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.620  16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.780  24.006   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.320  24.006   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   13                                                            
CONECT   38    2   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

View in JSmol

Synonyms

Value	Source
6,7,18,19,24-Pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₆O₇

Average Mass

552.7930 Da

Monoisotopic Mass

552.40260 Da

IUPAC Name

6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate

Traditional Name

6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(C)=CCCC(C)(O)C(O)CCC(C)=CCCC=C(C)CCC(O)C(C)(O)CCC=C(C)CO

InChI Identifier

InChI=1S/C32H56O7/c1-24(16-18-29(35)31(6,37)20-10-14-26(3)22-33)12-8-9-13-25(2)17-19-30(36)32(7,38)21-11-15-27(4)23-39-28(5)34/h12-15,29-30,33,35-38H,8-11,16-23H2,1-7H3

InChI Key

FBTWHMZRGOCBMO-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
Daldinia concentrica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty alcohol ester
Fatty alcohol
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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
logP	4.08	ALOGPS
logP	4.18	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	161.86 m³·mol⁻¹	ChemAxon
Polarizability	66.15 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

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

LOTUS database [Link]

Showing NP-Card for 6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate (NP0259175)

MOL for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)

3D MOL for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)

3D SDF for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)

3D-SDF for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)

PDB for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)

3D PDB for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)

SMILES for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)

INCHI for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)

Structure for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)

3D Structure for NP0259175 (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate)