ChemFOnt: Showing chemical card for {[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid (CFc000164048)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:24 UTC

Chemfont ID

CFc000164048

Molecule Identification

Common Name

Definition

{[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit. Based on a literature review very few articles have been published on {[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonate	Generator

Chemical Formula

C₄₅H₇₆O₈P₂

Average Molecular Weight

807.043

Monoisotopic Molecular Weight

806.501543403

IUPAC Name

Traditional Name

[hydroxy([(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy)phosphoryl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CCC1(C)OC1CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C45H76O8P2/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-27-41(7)30-17-34-45(10)44(52-45)32-31-42(8)28-15-25-40(6)26-16-29-43(9)33-35-51-55(49,50)53-54(46,47)48/h18,20,22,24,26,28,30,33,44H,11-17,19,21,23,25,27,29,31-32,34-35H2,1-10H3,(H,49,50)(H2,46,47,48)/b37-20+,38-22+,39-24-,40-26-,41-30-,42-28-,43-33-

InChI Key

HMZSJFAJPSBSEF-WEERLFENSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Isoprenoid phosphates

Direct Parent

Isoprenoid phosphates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Isoprenoid phosphate
Organic pyrophosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Dialkyl ether
Ether
Oxacycle
Oxirane
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00036 g/L	ALOGPS
logP	8.2	ALOGPS
logP	12.67	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.82 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	238.31 m³·mol⁻¹	ChemAxon
Polarizability	91.21 Å³	ChemAxon
Number of Rings	1	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

HMDB0183758

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid (CFc000164048)

MOL for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)

3D MOL for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)

3D SDF for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)

3D-SDF for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)

PDB for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)

3D PDB for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)

SMILES for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)

INCHI for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)

Structure for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)

3D Structure for CFc000164048 ({[hydroxy({[(2Z,6Z,10Z)-3,7,11-trimethyl-13-{3-methyl-3-[(3Z,7Z,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxiran-2-yl}trideca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid)