ChemFOnt: Showing chemical card for Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester (CFc000230997)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:00 UTC

Chemfont ID

CFc000230997

Molecule Identification

Common Name

Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester

Definition

farnesyl diphosphate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on farnesyl diphosphate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Farnesyl diphosphoric acid	Generator
Diphosphate,p-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester	Generator
Diphosphate,p-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester	Generator

Chemical Formula

C₁₅H₂₈O₇P₂

Average Molecular Weight

382.33

Monoisotopic Molecular Weight

382.131027238

IUPAC Name

({hydroxy[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]phosphoryl}oxy)phosphonic acid

Traditional Name

farnesyl diphosphate

CAS Registry Number

13058-04-3

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)

InChI Key

VWFJDQUYCIWHTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Organic pyrophosphate
Isoprenoid phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

polyprenol diphosphate (CHEBI:50277 )
farnesyl phosphate (CHEBI:50277 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.081 g/L	ALOGPS
logP	2.4	ALOGPS
logP	3.62	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	96.73 m³·mol⁻¹	ChemAxon
Polarizability	37.86 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

HMDB0251465

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00000907

Chemspider ID

686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Farnesyl pyrophosphate

METLIN ID

Not Available

PubChem Compound

706

PDB ID

Not Available

ChEBI ID

50277

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester (CFc000230997)

MOL for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D MOL for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D SDF for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D-SDF for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

PDB for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D PDB for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

SMILES for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

INCHI for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

Structure for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D Structure for CFc000230997 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)