2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-4,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

• ChemBase ID: 105369
• Molecular Formular: C34H59NO15
• Molecular Mass: 721.82996
• Monoisotopic Mass: 721.38847019
• SMILES: CCCC(C)CC(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O
• Canonical SMILES: CCCC(CC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C
• InChI: InChI=1S/C34H59NO15/c1-5-8-19(2)12-27(49-31(43)16-22(33(45)46)14-29(39)40)28(50-32(44)17-23(34(47)48)15-30(41)42)13-20(3)11-24(36)9-6-7-10-25(37)18-26(38)21(4)35/h19-28,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)
• InChIKey: GPIYLYZFGAXYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-4,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid
• IUPAC Traditional name: 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-4,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid
• Synonyms: FUMONISIN B1

Database IDs

• CAS Number: 116355-83-0
• PubChem SID: 162092492
• PubChem CID: 5207744

CALCULATED PROPERTIES

• Acid pKa: 3.169531
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -3.4932933
• LogD (pH = 7.4): -8.588402
• Log P: -0.74930704
• Molar Refractivity: 175.7827 cm^3
• Polarizability: 70.63428 Å^3
• Polar Surface Area: 288.51 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: TZ8350000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3172
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159925

From Fusarium moniliforme
Purity: 98%
Sphingosine N-acyltransferase (ceramide synthase) inhibitor which leads to blocking sphingolipid biosynthesis.