(E)-13-Docosenoic acid

(E)-13-Docosenoic acid
Compound Structure:
Synonyms: Brassidic acid; trans-13-Docosenoic acid; (E)-13-Docosenoic acid; (E)-Docos-13-enoic acid;13-Docosenoic acid, (E)-;13-Docosenoic acid;13(E)-Docosenoic acid; trans-brassidic acid;13E-docosenoic acid
Compound ID: NMPC-034
PubChem ID:

5282772
Molecular Formula: C22H42O2
Canonical SMILES: CCCCCCCCC=CCCCCCCCCCCCC(=O)O
InChIKey: DPUOLQHDNGRHBS-MDZDMXLPSA-N
About the compound:

Trans-Brassidic acid is classified as a very long-chain fatty acid. It is a natural product present in Monascus purpureus. Brassidic acid is a specific type of monounsaturated very long-chain fatty acid with a 22-carbon structure, featuring a single double bond situated at the 9th position from the methyl end in a trans- configuration. It's categorized as an omega-9 fatty acid. Brassidic acid is a monounsaturated fatty acid with a double bond at the 13th carbon atom, counting from the carboxylic acid end (cis-13-docosenoic acid). Its hydrophobic nature, with a hydrophilic carboxyl end, allows it to participate in lipid formation, contributing to various cellular structures and functions.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

338.6 g/mol

XLogP3

8.7

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

19

Exact Mass

338.318480578 g/mol

Monoisotopic Mass

338.318480578 g/mol

Topological Polar Surface Area

37.3Ų

Heavy Atom Count

24

Formal Charge

0

Complexity

284

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Acanthus montanus
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