ChemFOnt: Showing chemical card for 35S-Methylokadaic acid 7-hexadecanoate (CFc000011656)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:29 UTC

Chemfont ID

CFc000011656

Molecule Identification

Common Name

35S-Methylokadaic acid 7-hexadecanoate

Definition

35S-Methylokadaic acid 7-hexadecanoate is found in mollusks. 35S-Methylokadaic acid 7-hexadecanoate is formed from Dinophysistotoxin 3 on standin

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
35S-Methylokadaate 7-hexadecanoate	Generator
35S-Methylokadaic acid 7-hexadecanoic acid	Generator
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoate	HMDB

Chemical Formula

C₆₁H₁₀₀O₁₄

Average Molecular Weight

1057.4383

Monoisotopic Molecular Weight

1056.711307908

IUPAC Name

3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid

Traditional Name

3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid

CAS Registry Number

298-02-2

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC(CC(C)(O)C(O)=O)OC11OC(CC(C)=C1)C(C)\C=C\C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCC4C)OCCCC5C)C(=C)C(O)C3O2)O1

InChI Identifier

InChI=1S/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68-60/h25-26,38,41-44,46-51,53-56,62,64,67H,7,9-24,27-37,39H2,1-6,8H3,(H,65,66)/b26-25+

InChI Key

KZFKUHIFDVFMKF-OCEACIFDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Ketal
Fatty acid ester
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Oxane
Pyran
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030443)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030443)

Source

Endogenous

Endogenous (HMDB: HMDB0030443)

Animal

Animal (HMDB: HMDB0030443)

Exogenous

Food

Food (HMDB: HMDB0030443)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Exogenous (HMDB: HMDB0030443)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030443)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030443)

Lipid metabolism pathway (HMDB: HMDB0030443)

Biochemical process

Lipid transport (HMDB: HMDB0030443)

Role

Biological role

Energy source (HMDB: HMDB0030443)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	6.59	ALOGPS
logP	12.54	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.9 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	288.79 m³·mol⁻¹	ChemAxon
Polarizability	123.94 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0030443

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002308

KNApSAcK ID

Not Available

Chemspider ID

4946428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6442341

PDB ID

Not Available

ChEBI ID

165392

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 35S-Methylokadaic acid 7-hexadecanoate (CFc000011656)

MOL for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)

3D MOL for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)

3D SDF for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)

3D-SDF for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)

PDB for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)

3D PDB for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)

SMILES for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)

INCHI for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)

Structure for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)

3D Structure for CFc000011656 (35S-Methylokadaic acid 7-hexadecanoate)