NP-MRD: Showing NP-Card for (3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol (NP0222357)

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Record Information

Version

2.0

Created at

2022-09-06 00:10:32 UTC

Updated at

2022-09-06 00:10:32 UTC

NP-MRD ID

NP0222357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol

Description

(3R,4R,7S,11S)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. (3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol is found in Lemna minor. Based on a literature review very few articles have been published on (3R,4R,7S,11S)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062202102D          

 22 21  0  0  1  0            999 V2000
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5046    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  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  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222357

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-7-20(6,22)19(21)15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,16-19,21-22H,1,8-15H2,2-6H3/t17-,18-,19+,20+/m0/s1

> <INCHI_KEY>
AIGNAKDHCZHHSV-VNTMZGSJSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.538

> <EXACT_MASS>
312.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14841680069367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,7S,11S)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol

> <JCHEM_LOGP>
6.108755839666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.937661400443766

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.513866670680105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.255797444654559

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
96.62329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,7S,11S)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol

> <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       1.238   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.572   4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.675   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.135   6.668   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.239   7.645   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₄₀O₂

Average Mass

312.5380 Da

Monoisotopic Mass

312.30283 Da

IUPAC Name

(3R,4R,7S,11S)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol

Traditional Name

(3R,4R,7S,11S)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H40O2/c1-7-20(6,22)19(21)15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,16-19,21-22H,1,8-15H2,2-6H3/t17-,18-,19+,20+/m0/s1

InChI Key

AIGNAKDHCZHHSV-VNTMZGSJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lemna minor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	6.11	ChemAxon
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	96.62 m³·mol⁻¹	ChemAxon
Polarizability	40.15 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

162957304

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol (NP0222357)

MOL for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)

3D MOL for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)

3D SDF for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)

3D-SDF for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)

PDB for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)

3D PDB for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)

SMILES for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)

INCHI for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)

Structure for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)

3D Structure for NP0222357 ((3r,4r,7s,11s)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol)