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Showing NP-Card for tetrahydrogeranylgeranyl-PP (NP0339949)

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Record Information
Version2.0
Created at2024-09-12 00:24:14 UTC
Updated at2024-09-12 00:24:15 UTC
NP-MRD IDNP0339949
Secondary Accession NumbersNone
Natural Product Identification
Common Nametetrahydrogeranylgeranyl-PP
DescriptionTetrahydrogeranylgeranyl-PP 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. Based on a literature review very few articles have been published on tetrahydrogeranylgeranyl-PP.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339949 (tetrahydrogeranylgeranyl-PP)


  Mrv2104 05272302562D          

 29 28  0  0  0  0            999 V2000
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   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  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  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
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    3.7934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1112    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0631    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131    5.7454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 14 26  1  0  0  0  0
 10 27  1  0  0  0  0
  6 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  CHG  3  19  -1  23  -1  25  -1
M  END
Download

3D MOL for NP0339949 (tetrahydrogeranylgeranyl-PP)

Download
3D SDF for NP0339949 (tetrahydrogeranylgeranyl-PP)

  Mrv2104 05272302562D          

 29 28  0  0  0  0            999 V2000
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   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  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  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
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    3.7934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1112    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0631    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131    5.7454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 14 26  1  0  0  0  0
 10 27  1  0  0  0  0
  6 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  CHG  3  19  -1  23  -1  25  -1
M  END
> <DATABASE_ID>
NP0339949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC(C)CCC=C(C)C)CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3

> <INCHI_KEY>
VZBGWADXUJSBTI-UHFFFAOYNA-K

> <FORMULA>
C20H37O7P2

> <MOLECULAR_WEIGHT>
451.458

> <EXACT_MASS>
451.203098267

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.70711283140872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3,7,11,15-tetramethylhexadeca-2,14-dien-1-yl phosphonato)oxy]phosphonate

> <JCHEM_LOGP>
6.087606298333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406144385607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186921617796

> <JCHEM_POLAR_SURFACE_AREA>
121.78

> <JCHEM_REFRACTIVITY>
115.46799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3,7,11,15-tetramethylhexadeca-2,14-dien-1-yl phosphonato)oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339949 (tetrahydrogeranylgeranyl-PP)
Download
PDB for NP0339949 (tetrahydrogeranylgeranyl-PP)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.910   7.645   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      25.244   8.415   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      26.014   7.081   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      24.474   9.748   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      26.578   9.185   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      26.578  10.725   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      26.578  12.265   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      28.118  10.725   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      25.038  10.725   0.000  0.00  0.00           O-1
HETATM   26  C   UNK     0      21.243   7.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.574   7.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.239   7.645   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   14                                                            
CONECT   27   10                                                            
CONECT   28    6                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

Download
3D PDB for NP0339949 (tetrahydrogeranylgeranyl-PP)
Download
SMILES for NP0339949 (tetrahydrogeranylgeranyl-PP)
CC(CCCC(C)CCC=C(C)C)CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O
Download
INCHI for NP0339949 (tetrahydrogeranylgeranyl-PP)
InChI=1/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H37O7P2
Average Mass451.4580 Da
Monoisotopic Mass451.20310 Da
IUPAC Name[(3,7,11,15-tetramethylhexadeca-2,14-dien-1-yl phosphonato)oxy]phosphonate
Traditional Name(3,7,11,15-tetramethylhexadeca-2,14-dien-1-yl phosphonato)oxyphosphonate
CAS Registry NumberNot Available
SMILES
CC(CCCC(C)CCC=C(C)C)CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O
InChI Identifier
InChI=1/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3
InChI KeyVZBGWADXUJSBTI-UHFFFAOYNA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentAcyclic diterpenoids  
Alternative Parents
Substituents
  • Acyclic diterpenoid
    • 

  • Organic pyrophosphate
    • 

  • Isoprenoid phosphate
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.09ChemAxon
pKa (Strongest Acidic)1.77ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area121.78 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity115.47 m³·mol⁻¹ChemAxon
Polarizability47.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available