2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-{[3,4-dicarboxy(,1,2,3,4-13C5)butanoyl]oxy}-11,18-dihydroxy-5,9-bis(13C)methyl(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-13C20)icosan-7-yl]oxy}-2-oxo(1,2-13C2)ethyl)(1,2,3,4-13C4)butanedioic acid

• ChemBase ID: 157196
• Molecular Formular: C34H59NO14
• Molecular Mass: 739.58082449
• Monoisotopic Mass: 739.50762007
• SMILES: [13CH3][13CH2][13CH2][13CH2][13C@@H]([13CH3])[13C@H]([13C@H]([13CH2][13C@@H]([13CH3])[13CH2][13C@@H]([13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C@@H]([13C@@H]([13CH3])N)O)O)O[13C](=O)[13CH2][13CH]([13CH2][13C](=O)O)[13C](=O)O)O[13C](=O)[13CH2][13CH]([13CH2][13C](=O)O)[13C](=O)O
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13C@H]([13C@H]([13C@@H](O[13C](=O)[13CH2][13CH]([13C](=O)O)[13CH2][13C](=O)O)[13CH2][13C@H]([13CH2][13C@@H]([13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C@@H]([13C@H](N)[13CH3])O)O)[13CH3])O[13C](=O)[13CH2][13CH]([13C](=O)O)[13CH2][13C](=O)O)[13CH3]
• InChI: InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(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/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1,20+1,21+1,22+1,23+1,24+1,25+1,26+1,27+1,28+1,29+1,30+1,31+1,32+1,33+1,34+1
• InChIKey: CPCRJSQNWHCGOP-BMFHXWBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-{[3,4-dicarboxy(,1,2,3,4-^1^3C₅)butanoyl]oxy}-11,18-dihydroxy-5,9-bis(^1^3C)methyl(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-^1^3C₂₀)icosan-7-yl]oxy}-2-oxo(1,2-^1^3C₂)ethyl)(1,2,3,4-^1^3C₄)butanedioic acid
• IUPAC Traditional name: 2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-{[3,4-dicarboxy(,1,2,3,4-^1^3C₅)butanoyl]oxy}-11,18-dihydroxy-5,9-bis(^1^3C)methyl(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-^1^3C₂₀)icosan-7-yl]oxy}-2-oxo(1,2-^1^3C₂)ethyl)(1,2,3,4-^1^3C₄)butanedioic acid
• Synonyms: Fumonisin B3-13C34 solution; 伏马毒素 B3-13C34 溶液

Database IDs

• MDL Number: MFCD11109348
• PubChem SID: 162251333
• PubChem CID: 71312420

CALCULATED PROPERTIES

• Acid pKa: 3.1587787
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -1.7783259
• LogD (pH = 7.4): -6.8279057
• Log P: 0.79234856
• Molar Refractivity: 174.0798 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
• Mass Shift: M+34

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: 16-26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319
• GHS Precautionary statements: P210-P305 + P351 + P338
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: 10 μg/mL in acetonitrile: water
• Grade: analytical standard
• Empirical Formula (Hill Notation): 13C34H59NO14

DETAILS

Sigma Aldrich - 32916

General description
Certan Vial