(+)-Vernolic Acid - Moligand™, ≥97% , CAS No.503-07-1

CAS: 503-07-1 Cat. No.: E766608 분자식: C₁₈H₃₂O₃ 분자량: 296.45

등급 & 순도 Moligand™, ≥97%

Synonyms

(±)12(13)epoxy-9Z-octadecenoic acid|(±)12,13-EODE|Isoleukotoxin|(±)-Vernolic Acid

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

The 12,13-cis epoxide of linoleic acid, generated by neutrophils during the oxidative burst. The toxicity and biosynthesis of (±)12(13)-EpOME have not been well differentiated from (±)9(10)-EpOME, but are assumed to be essentially the same.
(±)12(13)-EpOMEis a 12,13-cis epoxide of linoleic acid

사양

동의어

(±)12(13)epoxy-9Z-octadecenoic acid | (±)12,13-EODE | Isoleukotoxin | (±)-Vernolic Acid

사양 및 순도

Moligand™, ≥97%

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

Moligand™

순수함

≥97%

이름과 식별자

Pubchem Sid

528752684

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528752684

정식 스마일

CCCCCC1C(O1)CC=CCCCCCCCC(=O)O

IUPAC Name

(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

InChIKey

CCPPLLJZDQAOHD-GJGKEFFFSA-N

INCHI

1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1

이성체 SMILES

CCCCC[C@@H]1[C@@H](O1)C/C=C\CCCCCCCC(=O)O

대체 CAS

17966-13-1,503-07-1

MeSH 용어

cis-12-epoxyoctadeca-cis-9-enoate;cis-12-epoxyoctadeca-cis-9-enoic acid;vernoleate;vernolic acid

분자량

296.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Epoxy fatty acids Unsaturated fatty acids Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Long-chain fatty acid - Epoxy fatty acid - Heterocyclic fatty acid - Unsaturated fatty acid - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• External Descriptors: Other Octadecanoids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 296.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 14
• Exact Mass: 296.235 Da
• Monoisotopic Mass: 296.235 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 299.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1