ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({2-hydroxy-2-[(8Z,10Z)-28-hydroxy-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-14-yl]-4-methyloxan-3-yl}oxy)oxane-2-carboxylic acid (CFc000120514)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:42 UTC

Chemfont ID

CFc000120514

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({2-hydroxy-2-[(8Z,10Z)-28-hydroxy-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-14-yl]-4-methyloxan-3-yl}oxy)oxane-2-carboxylic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({2-hydroxy-2-[(8Z,10Z)-28-hydroxy-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1,.1,.1,.1,.1,.0,]tritetraconta-8,10-dien-14-yl]-4-methyloxan-3-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({2-hydroxy-2-[(8Z,10Z)-28-hydroxy-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-14-yl]-4-methyloxan-3-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₅₃H₇₈O₂₀

Average Molecular Weight

1035.187

Monoisotopic Molecular Weight

1034.508644912

IUPAC Name

3,4,5-trihydroxy-6-({2-hydroxy-2-[(8E,10E)-28-hydroxy-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-dien-14-yl]-4-methyloxan-3-yl}oxy)oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C1=C(/[H])\C(\C)=C([H])/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1OC1OC(C(O)C(O)C1O)C(O)=O)O2)O3

InChI Identifier

InChI=1S/C53H78O20/c1-26-10-11-32-34(22-37(64-32)53(62)44(28(3)14-20-63-53)67-47-40(57)38(55)39(56)42(66-47)45(59)60)65-46(61)29(4)31-9-8-15-51(68-31)17-12-33(69-51)43(58)50(7)24-30(54)41(72-50)35-25-49(6)18-19-52(70-35,73-49)36-13-16-48(5,71-36)23-27(2)21-26/h10-11,21,27-29,31-44,47,55-58,62H,8-9,12-20,22-25H2,1-7H3,(H,59,60)/b11-10-,26-21-

InChI Key

QGOIKTSMZRPIMJ-QSCLRLNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Pectenotoxins and derivatives

Direct Parent

Pectenotoxins and derivatives

Alternative Parents

Substituents

Pectenotoxin fragment
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Ketal
Beta-hydroxy acid
Oxepane
Dicarboxylic acid or derivatives
Monosaccharide
Hydroxy acid
3-furanone
Oxane
Meta-dioxane
Pyran
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Ketone
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140105)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.076 g/L	ALOGPS
logP	2.21	ALOGPS
logP	3.95	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	274.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	253.37 m³·mol⁻¹	ChemAxon
Polarizability	107.41 Å³	ChemAxon
Number of Rings	10	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

HMDB0140105

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