(2R)-2-(2-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

• ChemBase ID: 127496
• Molecular Formular: C34H59NO14
• Molecular Mass: 705.83056
• Monoisotopic Mass: 705.39355557
• SMILES: O=C(O)C[C@@H](C(=O)O)CC(=O)O[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@@H](N)C)[C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)[C@H](C)CCCC
• Canonical SMILES: CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@H](CCCCCC[C@H](C[C@@H]([C@@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
• InChI: InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1
• InChIKey: UXDPXZQHTDAXOZ-STOIETHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
• IUPAC Traditional name: fumonisin B2
• Synonyms: FB2; Fumonisin B2 solution; Fumonisin B2; 伏马菌素 B2 溶液

Database IDs

• CAS Number: 116355-84-1
• EC Number: 200-835-2
• PubChem SID: 24860941; 162221815
• PubChem CID: 2733489
• CHEBI ID: 38225
• Chemspider ID: 2015284
• KEGG ID: C19242
• Wikipedia Title: Fumonisin_B2

CALCULATED PROPERTIES

• Acid pKa: 3.1587622
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -1.8511224
• LogD (pH = 7.4): -6.9022145
• Log P: 0.7195988
• Molar Refractivity: 174.0362 cm^3
• Polarizability: 69.95746 Å^3
• Polar Surface Area: 268.28 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 42.8 °F; 6 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-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 1648 3/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: 50 μg/mL in acetonitrile: water (50:50)
• Grade: analytical standard, for environmental analysis

DETAILS

Sigma Aldrich - 34142

General description
Certan Vial