NP-MRD: Showing NP-Card for ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate (NP0224328)

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Record Information

Version

2.0

Created at

2022-09-06 02:39:34 UTC

Updated at

2022-09-06 02:39:34 UTC

NP-MRD ID

NP0224328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate

Description

Ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate is found in Chondrosia collectrix. Based on a literature review very few articles have been published on ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062204392D          

 21 20  0  0  0  0            999 V2000
   -1.8118    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    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
   -0.0809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.2704    0.0000 C   0  0  0  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
    1.7605    1.8414    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    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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    1.8414    0.0000 C   0  0  0  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
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224328

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O4/c1-5-9-10-11-17(20,7-3)13-14(6-2)15(18)12-16(19)21-8-4/h10-11,14-15,18,20H,5-9,12-13H2,1-4H3

> <INCHI_KEY>
NINJMCFWJMRRIL-UHFFFAOYSA-N

> <FORMULA>
C17H32O4

> <MOLECULAR_WEIGHT>
300.439

> <EXACT_MASS>
300.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.423020911186455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate

> <JCHEM_LOGP>
3.3255382273333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.872235375810483

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.222340174527705

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9388017427870814

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
85.97869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.382   8.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.048   6.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715   5.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.715   4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.151   2.104   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.389   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.619   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620   5.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.621   3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   10                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoic acid	Generator

Chemical Formula

C₁₇H₃₂O₄

Average Mass

300.4390 Da

Monoisotopic Mass

300.23006 Da

IUPAC Name

ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate

Traditional Name

ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H32O4/c1-5-9-10-11-17(20,7-3)13-14(6-2)15(18)12-16(19)21-8-4/h10-11,14-15,18,20H,5-9,12-13H2,1-4H3

InChI Key

NINJMCFWJMRRIL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chondrosia collectrix	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	3.33	ChemAxon
pKa (Strongest Acidic)	14.22	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	85.98 m³·mol⁻¹	ChemAxon
Polarizability	35.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

74051262

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate (NP0224328)

MOL for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)

3D MOL for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)

3D SDF for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)

3D-SDF for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)

PDB for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)

3D PDB for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)

SMILES for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)

INCHI for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)

Structure for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)

3D Structure for NP0224328 (ethyl 4,6-diethyl-3,6-dihydroxyundec-7-enoate)