(3S,7R)-11-(13C)methoxy(1,2,3,4,5,7,9,10,11,12,13,14,15,16,17,18-13C16)-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione

• ChemBase ID: 157268
• Molecular Formular: C17H14O6
• Molecular Mass: 331.16459225
• Monoisotopic Mass: 331.13607041
• SMILES: [13CH3]O[13c]1[13cH][13c]2[13c]([13c]3[13c]1[13c]1[13c]([13c](=O)o3)[13C](=O)[13CH2][13CH2]1)[13C@@H]1[13CH2][13CH2]O[13C@@H]1O2
• Canonical SMILES: [13CH3]O[13c]1[13cH][13c]2O[13C@@H]3[13C@H]([13c]2[13c]2[13c]1[13c]1[13CH2][13CH2][13C](=O)[13c]1[13c](=O)o2)[13CH2][13CH2]O3
• InChI: InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/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
• InChIKey: WWSYXEZEXMQWHT-DENWKYDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7R)-11-(^1^3C)methoxy(1,2,3,4,5,7,9,10,11,12,13,14,15,16,17,18-^1^3C₁₆)-6,8,19-trioxapentacyclo[10.7.0.0^2,^9.0^3,^7.0^1^3,^1^7]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
• IUPAC Traditional name: (3S,7R)-11-(^1^3C)methoxy(1,2,3,4,5,7,9,10,11,12,13,14,15,16,17,18-^1^3C₁₆)-6,8,19-trioxapentacyclo[10.7.0.0^2,^9.0^3,^7.0^1^3,^1^7]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
• Synonyms: Fully 13C-labelled Aflatoxin B2; Aflatoxin B2-13C17 solution; 全 13C 标记的黄曲霉素 B2; 黄曲霉素 B2-13C17 溶液

Database IDs

• CAS Number: 1217470-98-8
• EC Number: 200-835-2
• MDL Number: MFCD16628324
• PubChem SID: 162251405
• PubChem CID: 71312443

CALCULATED PROPERTIES

• Acid pKa: 17.788992
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5724019
• LogD (pH = 7.4): 1.5724019
• Log P: 1.5724019
• Molar Refractivity: 78.492 cm^3
• Polarizability: 30.373175 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F
• Mass Shift: M+17

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 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
• Storage Temperature: -20°C

Product Information

• Concentration: 0.5 μg/mL in acetonitrile
• Grade: analytical standard

DETAILS

Sigma Aldrich - 32771

General description
Certan Vial