(2R)-2-(2-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

• ChemBase ID: 132420
• Molecular Formular: C34H59NO15
• Molecular Mass: 721.82996
• Monoisotopic Mass: 721.38847019
• SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
• InChI: InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
• InChIKey: UVBUBMSSQKOIBE-DSLOAKGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
• IUPAC Traditional name: fumonisin B1
• Synonyms: Fumonisin B1 from Fusarium moniliforme; FB1; Fumonisin B1 solution; 伏马菌素 B1; 伏马毒素 B1 来源于串珠镰刀菌; 伏马菌素 B1 溶液

Database IDs

• CAS Number: 116355-83-0
• EC Number: 200-835-2
• PubChem SID: 24894752; 24860938; 162226697
• PubChem CID: 2733487

CALCULATED PROPERTIES

• Acid pKa: 3.1587784
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -3.2378411
• LogD (pH = 7.4): -8.288933
• Log P: -0.66715026
• Molar Refractivity: 175.7057 cm^3
• Polarizability: 70.63428 Å^3
• Polar Surface Area: 288.51 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 42.8 °F; 6 °C

Safety Information

• RTECS: TZ8350000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 40
• Safety Statements: 16-36/37; 36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H351
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Concentration: 50 μg/mL in acetonitrile: water
• Grade: analytical standard, for environmental analysis
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C34H59NO15

DETAILS

Sigma Aldrich - F1147

Biochem/physiol Actions
真菌代谢物，可引起马脑白质软化症。

Sigma Aldrich - 34139

General description
Certan Vial