NP-MRD: Showing NP-Card for 25-Methyl-21-tritriacontene-1,9,11-triol (NP0336985)

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Record Information

Version

2.0

Created at

2024-09-11 08:45:29 UTC

Updated at

2024-09-11 08:45:30 UTC

NP-MRD ID

NP0336985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-Methyl-21-tritriacontene-1,9,11-triol

Description

Based on a literature review very few articles have been published on 25-Methyl-21-tritriacontene-1,9,11-triol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311172D          

 37 36  0  0  0  0            999 V2000
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 32  2  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
M  END


  Mrv2104 05262311172D          

 37 36  0  0  0  0            999 V2000
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 32  2  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+

> <INCHI_KEY>
BOYBJOZTRHQFNM-SFQUDFHCNA-N

> <FORMULA>
C34H68O3

> <MOLECULAR_WEIGHT>
524.915

> <EXACT_MASS>
524.51684605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.69628763940601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(21E)-25-methyltritriacont-21-ene-1,9,11-triol

> <JCHEM_LOGP>
10.776679610666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027371897199

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87722134438365

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
164.52450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(21E)-25-methyltritriacont-21-ene-1,9,11-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.122   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.548   5.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.788   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.454   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.121   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.787   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.453   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.881   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.214   7.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.556   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      36.890   7.438   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      22.219   5.128   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   32                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   16                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   17                                                       
CONECT   13   11   18                                                       
CONECT   14   15   19                                                       
CONECT   15   14   20                                                       
CONECT   16    6   21                                                       
CONECT   17   12   22                                                       
CONECT   18   13   23                                                       
CONECT   19   14   24                                                       
CONECT   20   15   25                                                       
CONECT   21   16   26                                                       
CONECT   22   17   27                                                       
CONECT   23   18   28                                                       
CONECT   24   19   29                                                       
CONECT   25   20   30                                                       
CONECT   26   21   32                                                       
CONECT   27   22   32                                                       
CONECT   28   23   33                                                       
CONECT   29   24   34                                                       
CONECT   30   25   35                                                       
CONECT   31   33   34                                                       
CONECT   32    2   26   27                                                  
CONECT   33   28   31   36                                                  
CONECT   34   29   31   37                                                  
CONECT   35   30                                                            
CONECT   36   33                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₆₈O₃

Average Mass

524.9150 Da

Monoisotopic Mass

524.51685 Da

IUPAC Name

(21E)-25-methyltritriacont-21-ene-1,9,11-triol

Traditional Name

(21E)-25-methyltritriacont-21-ene-1,9,11-triol

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO

InChI Identifier

InChI=1/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+

InChI Key

BOYBJOZTRHQFNM-SFQUDFHCNA-N

Experimental Spectra

Not Available

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	10.78	ChemAxon
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	164.52 m³·mol⁻¹	ChemAxon
Polarizability	72.7 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

Showing NP-Card for 25-Methyl-21-tritriacontene-1,9,11-triol (NP0336985)

MOL for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D MOL for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D SDF for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D-SDF for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)

PDB for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D PDB for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)

SMILES for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)

INCHI for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)

Structure for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D Structure for NP0336985 (25-Methyl-21-tritriacontene-1,9,11-triol)