(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid

• ChemBase ID: 134074
• Molecular Formular: C20H30O6
• Molecular Mass: 366.4486
• Monoisotopic Mass: 366.20423868
• SMILES: C(CCC(=O)O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
• Canonical SMILES: OC(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
• InChI: InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
• InChIKey: SXWGPVJGNOLNHT-VFLUTPEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid
• IUPAC Traditional name: 20-cooh-LTB4
• Synonyms: 20-Carboxy-leukotriene B4

Database IDs

• CAS Number: 80434-82-8
• MDL Number: MFCD00065857
• PubChem SID: 24892831; 162228351
• PubChem CID: 5280877

CALCULATED PROPERTIES

• Acid pKa: 4.3293333
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.9583722
• LogD (pH = 7.4): -2.5956666
• Log P: 2.805307
• Molar Refractivity: 104.6504 cm^3
• Polarizability: 38.88389 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 15
• 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: ≥90% (HPLC)
• Concentration: ~1 mg/mL in ethanol
• Shipped in: dry ice