ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid (CFc000166518)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:59:48 UTC

Chemfont ID

CFc000166518

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic 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 3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₄₆H₇₆O₁₄P₂

Average Molecular Weight

915.048

Monoisotopic Molecular Weight

914.471031123

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(COC1([H])OC([H])(C(O)=O)C([H])(O)C([H])(O)C1([H])O)=C(/[H])C1([H])C([H])(COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C46H76O14P2/c1-31(2)16-10-18-33(5)20-12-22-35(7)24-14-26-37(29-57-45-42(49)40(47)41(48)43(59-45)44(50)51)28-38-39(30-58-62(55,56)60-61(52,53)54)46(38,9)27-15-25-36(8)23-13-21-34(6)19-11-17-32(3)4/h16-17,20-21,24-25,28,38-43,45,47-49H,10-15,18-19,22-23,26-27,29-30H2,1-9H3,(H,50,51)(H,55,56)(H2,52,53,54)/b33-20+,34-21+,35-24+,36-25+,37-28-/t38?,39?,40?,41?,42?,43?,45?,46-/m0/s1

InChI Key

JXMWXDHCZAIVRY-ZYGJXXACSA-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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Organic pyrophosphate
Monoalkyl phosphate
Beta-hydroxy acid
Pyran
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Hydroxy acid
Fatty acyl
Monosaccharide
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen 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	0.0009 g/L	ALOGPS
logP	5.76	ALOGPS
logP	8.59	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	246.99 m³·mol⁻¹	ChemAxon
Polarizability	100.82 Å³	ChemAxon
Number of Rings	2	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

HMDB0186251

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 3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid (CFc000166518)

MOL for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000166518 (3,4,5-trihydroxy-6-{[(2Z,5E,9E)-2-{[(2S)-3-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methylidene}-6,10,14-trimethylpentadeca-5,9,13-trien-1-yl]oxy}oxane-2-carboxylic acid)