NP-MRD: Showing NP-Card for (5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene (NP0148135)

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Record Information

Version

2.0

Created at

2022-09-02 03:50:47 UTC

Updated at

2022-09-02 03:50:47 UTC

NP-MRD ID

NP0148135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene

Description

(5E,7R,9E)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene is found in Haslea ostrearia. Based on a literature review very few articles have been published on (5E,7R,9E)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022205502D          

 25 24  0  0  1  0            999 V2000
    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
    2.4750   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   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
    4.6184   -1.8414    0.0000 C   0  0  2  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
    5.3329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148135

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H46/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,15,17,20-22,25H,1,10-14,16,18-19H2,2-8H3/b23-17+,24-15+/t22-,25+/m0/s1

> <INCHI_KEY>
XZZXYRIDRYGHIR-UPQHHFBOSA-N

> <FORMULA>
C25H46

> <MOLECULAR_WEIGHT>
346.643

> <EXACT_MASS>
346.359951481

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
46.6256343274395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,7R,9E)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene

> <ALOGPS_LOGP>
8.85

> <JCHEM_LOGP>
9.517498166666666

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
118.25689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,7R,9E)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288  -0.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.622  -1.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.288   1.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.622   1.953   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.622   3.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.956   4.263   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.956   5.803   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.289   3.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.621  -4.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.955  -5.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.287  -5.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.287  -7.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.621  -8.057   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.621  -9.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.955 -10.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.287 -10.367   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₆

Average Mass

346.6430 Da

Monoisotopic Mass

346.35995 Da

IUPAC Name

(5E,7R,9E)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene

Traditional Name

(5E,7R,9E)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H46/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,15,17,20-22,25H,1,10-14,16,18-19H2,2-8H3/b23-17+,24-15+/t22-,25+/m0/s1

InChI Key

XZZXYRIDRYGHIR-UPQHHFBOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Haslea ostrearia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Branched unsaturated hydrocarbon
Alkatriene
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
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	8.85	ALOGPS
logP	9.52	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	118.26 m³·mol⁻¹	ChemAxon
Polarizability	46.63 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

163012634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene (NP0148135)

MOL for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)

3D MOL for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)

3D SDF for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)

3D-SDF for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)

PDB for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)

3D PDB for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)

SMILES for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)

INCHI for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)

Structure for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)

3D Structure for NP0148135 ((5e,7r,9e)-2,6,10,14-tetramethyl-7-[(3r)-3-methylpent-4-en-1-yl]pentadeca-5,9-diene)