15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one

• ChemBase ID: 132994
• Molecular Formular: C18H12O6
• Molecular Mass: 324.28428
• Monoisotopic Mass: 324.0633881
• SMILES: COc1cc2c(c3c1c(=O)c1c(cccc1o3)O)C1C=COC1O2
• Canonical SMILES: COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)C=CO3
• InChI: InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3
• InChIKey: UTSVPXMQSFGQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0^2,^9.0^3,^7.0^1^4,^1^9]icosa-1,4,9,11,14,16,18-heptaen-13-one
• IUPAC Traditional name: sterigmatocystin
• Synonyms: 3a,12c-Dihydro-8-hydroxy-6-methoxy-7H-furol[3′,2′:4,5]furo[2,3-c]xanthen-7-one; Sterigmatocystin; Sterigmatocystin solution; 3a,12c-二氢-8-羟基-6-甲氧基-7H-糠醛[3′,2′:4,5]呋[2,3-c]-呫吨-7-酮; 柄曲霉素; 3a,12c-二氢-8-羟基-6-甲氧基-7H-糠醛[3′,2′:4,5]呋[2,3-c]呫吨-7-酮; 柄曲菌素 溶液

Database IDs

• CAS Number: 10048-13-2
• EC Number: 200-835-2; 233-158-6
• MDL Number: MFCD00005084
• Beilstein Number: 53259; 1299457
• PubChem SID: 162227271; 24899549
• PubChem CID: 5284457

CALCULATED PROPERTIES

• Acid pKa: 9.582689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.098556
• LogD (pH = 7.4): 3.095771
• Log P: 3.0985918
• Molar Refractivity: 83.7026 cm^3
• Polarizability: 32.183052 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow powder
• Flash Point: 42.8 °F; 6 °C

Safety Information

• RTECS: LV1750000
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 3462
• German water hazard class: 2; 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 11-20/21/22-36; 25-40
• Safety Statements: 16-36/37; 36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H301-H351
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P281-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3462 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Concentration: 50 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C18H12O6

DETAILS

Sigma Aldrich - S3255

Biochem/physiol Actions
在试验条件下可诱发肺和肝脏肿瘤。1
包装
1, 5 mg in serum btl

Sigma Aldrich - 856290

Biochem/physiol Actions
Initiates lung and liver tumors under experimental conditions.1
Features and Benefits
A mildly carcinogenic metabolite produced by several strains of Aspergillus.

Sigma Aldrich - 32986

General description
Certan Vial

Sigma Aldrich - 32609

Biochem/physiol Actions
Initiates lung and liver tumors under experimental conditions.1