(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-[hydroxy(13C)methyl]-1',5'-bis(13C)methyl(1',2,2',3,3',4',5',6',7',9',10',11'-13C12)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one

• ChemBase ID: 157129
• Molecular Formular: C15H20O6
• Molecular Mass: 311.20552257
• Monoisotopic Mass: 311.17631093
• SMILES: [13CH3][13C]1=[13CH][13C@@H]2[13C@]([13C@@H]([13C]1=O)O)([13C@]1([13CH2][13C@H]([13C@H]([13C@]31[13CH2]O3)O2)O)[13CH3])[13CH2]O
• Canonical SMILES: O[13CH2][13C@@]12[13C@@H]([13CH]=[13C]([13C](=O)[13C@H]1O)[13CH3])O[13C@H]1[13C@]3([13C@]2([13CH3])[13CH2][13C@H]1O)[13CH2]O3
• InChI: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/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
• InChIKey: LINOMUASTDIRTM-YGEUXOLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-[hydroxy(^1^3C)methyl]-1',5'-bis(^1^3C)methyl(1',2,2',3,3',4',5',6',7',9',10',11'-^1^3C₁₂)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• IUPAC Traditional name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-[hydroxy(^1^3C)methyl]-1',5'-bis(^1^3C)methyl(1',2,2',3,3',4',5',6',7',9',10',11'-^1^3C₁₂)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• Synonyms: 13C15 DON; Fully 13C-labelled Deoxynivalenol; Deoxynivalenol-13C15 solution; 全 13C 标记的脱氧雪腐镰刀菌烯醇; 脱氧雪腐镰刀菌烯醇-13C15 溶液

Database IDs

• EC Number: 200-835-2
• MDL Number: MFCD11114483
• PubChem SID: 162251266; 24860922
• PubChem CID: 16212213

CALCULATED PROPERTIES

• Acid pKa: 12.679138
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9686969
• LogD (pH = 7.4): -0.96869916
• Log P: -0.9686969
• Molar Refractivity: 71.6206 cm^3
• Polarizability: 28.64595 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F
• Mass Shift: M+15

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
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: 25 μg/mL in acetonitrile
• Grade: analytical standard
• Empirical Formula (Hill Notation): 13C15H20O6

DETAILS

Sigma Aldrich - 34128

General description
Certan Vial