(5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid

• ChemBase ID: 131149
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
• Canonical SMILES: CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
• InChI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1
• InChIKey: WLKCSMCLEKGITB-DBVSHIMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
• IUPAC Traditional name: 15S-hepe
• Synonyms: 15(S)-HEPE; 15(S)-Hydroxy-(5Z,8Z,11Z,13E,17Z)-eicosapentaenoic acid

Database IDs

• CAS Number: 86282-92-0
• MDL Number: MFCD00065817
• PubChem SID: 162225427; 24895813
• PubChem CID: 5283192

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2324624
• LogD (pH = 7.4): 2.45933
• Log P: 4.994438
• Molar Refractivity: 102.5861 cm^3
• Polarizability: 37.502346 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1170
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~98%
• Concentration: ~100 μg/mL in ethanol

DETAILS

Sigma Aldrich - H7898

包装
Packaged under Argon.