ChemFOnt: Showing chemical card for {[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid (CFc000166535)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:59:50 UTC

Chemfont ID

CFc000166535

Molecule Identification

Common Name

Definition

{[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on {[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonate	Generator
{[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulphonate	Generator
{[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₄₀H₆₈O₁₁P₂S

Average Molecular Weight

818.98

Monoisotopic Molecular Weight

818.39575818

IUPAC Name

Traditional Name

[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])C1([H])C([H])(COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CC([H])(OS(O)(=O)=O)C(\[H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H68O11P2S/c1-30(2)16-11-18-32(5)20-13-21-34(7)23-15-25-36(9)27-38-39(29-49-53(44,45)51-52(41,42)43)40(38,10)28-37(50-54(46,47)48)26-35(8)24-14-22-33(6)19-12-17-31(3)4/h16-17,20,22-23,26-27,37-39H,11-15,18-19,21,24-25,28-29H2,1-10H3,(H,44,45)(H2,41,42,43)(H,46,47,48)/b32-20+,33-22+,34-23+,35-26+,36-27+/t37?,38?,39?,40-/m0/s1

InChI Key

WQJCEKBNZAFEPB-CUZIWAMESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Organic pyrophosphate
Monoalkyl phosphate
Alkyl phosphate
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Phosphoric acid ester
Organic phosphoric acid derivative
Organic sulfuric acid or derivatives
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00085 g/L	ALOGPS
logP	4.23	ALOGPS
logP	10.14	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	224.44 m³·mol⁻¹	ChemAxon
Polarizability	89.84 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

HMDB0186268

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 {[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid (CFc000166535)

MOL for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)

3D MOL for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)

3D SDF for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)

PDB for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)

3D PDB for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)

SMILES for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)

INCHI for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)

Structure for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)

3D Structure for CFc000166535 ({[(3E,7E)-1-[(1S)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]cyclopropyl]-4,8,12-trimethyltrideca-3,7,11-trien-2-yl]oxy}sulfonic acid)