(7E,9E,11E,14E)-6-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

• ChemBase ID: 103375
• Molecular Formular: C30H47N3O9S
• Molecular Mass: 625.77388
• Monoisotopic Mass: 625.3033011
• SMILES: CCCCC/C=C/C/C=C/C=C/C=C/C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)CCCC(=O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/C=C/C=C/C(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)
• InChIKey: GWNVDXQDILPJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7E,9E,11E,14E)-6-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid; 6-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• IUPAC Traditional name: (7E,9E,11E,14E)-6-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid; 6-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• Synonyms: Leukotriene C4; LEUKOTRIENE C4

Database IDs

• CAS Number: 72025-60-6
• EC Number: 200-659-6
• MDL Number: MFCD00151079
• PubChem SID: 162091365; 24896380
• PubChem CID: 5353716

CALCULATED PROPERTIES

• Acid pKa: 1.8014473
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -2.8669882
• LogD (pH = 7.4): -6.082285
• Log P: -0.01467117
• Molar Refractivity: 168.511 cm^3
• Polarizability: 64.27625 Å^3
• Polar Surface Area: 216.35 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -114.1 C
• Boiling Point: 78.5 C
• Flash Point: 12 C; 48.2 °F; 9 °C
• Auto Ignition Point: 425 C
• Vapor Pressure: 57.3 hPa at 20 C
• Vapor Density: 1.6
• Partition Coefficient: Log P(oct) = -0.32

Safety Information

• Storage Condition: -70°C
• RTECS: MB9143500
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1170; 1230
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 2YE
• Risk Statements: 11-23/24/25-39/23/24/25; R:11
• Safety Statements: 7-16-36/37-45; S:7-16
• EU Classification: F1
• EU Hazard Identification Number: 3A
• Emergency Response Guidebook(ERG) Number: 127
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥92.5% (HPLC); 97%
• Concentration: 45-70 μg/mL in methanol
• Shipped in: dry ice

DETAILS

MP Biomedicals - 02151549

Supplied in 50 μg/ml methanol/ammonium acetate buffer, pH 5.6
Purity: 97%

Sigma Aldrich - L4886

Biochem/physiol Actions
Leukotriene formed from the conjugation of LTA4 with glutathione. Induces bronchoconstriction and renal vasoconstriction.
包装
Packaged under argon.