CID 16212216

Base Information

• Chemical Name: CID 16212216
• CAS No.: 26934-87-2
• Molecular Formula: C22H32 O8
• Molecular Weight: 424.491
• Hs Code.: 29329990
• European Community (EC) Number: 621-720-7
• Metabolomics Workbench ID: 134048
• Mol file: 26934-87-2.mol

Synonyms:3,4-dihydroxy-15-acetoxy-8-(3-methylbutyryloxy)-12,13-epoxy-delta9-trichothecene;HT-2 toxin;toxin HT 2

Chemical Property of CID 16212216

Chemical Property:

• Vapor Pressure: 8.92E-14mmHg at 25°C
• Refractive Index: 1.562
• Boiling Point: 537.1°Cat760mmHg
• PKA: 13.56±0.70(Predicted)
• Flash Point: 179.8°C
• PSA: 114.82000
• Density: 1.3g/cm³
• LogP: 1.12190
• Storage Temp.: −20°C
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 424.20971797
• Heavy Atom Count: 30
• Complexity: 777

Purity/Quality:

98%min ^*data from raw suppliers

HT-2 Toxin ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T+,T,Xn,F
• Hazard Codes: T+,T,Xn,F
• Statements: 26/27/28-36/37/38-36-20/21/22-11
• Safety Statements: 22-26-36/37/39-45-36/37-16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C
• Isomeric SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)(C3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)COC(=O)C
• Uses: HT-2 Toxin is a trichothecene group mycotoxin. HT-2 Toxin is the 4-hydroxy analogue of T-2 Toxin (T002980) which has been shown to induce DNA damage and cell death on prolonged administration.

Technology Process of CID 16212216

There total 3 articles about CID 16212216 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

HT-2-3-glucuronic acid (100690-35-5) → D-glucuronic acid (489-91-8,528-16-5,552-12-5,577-46-8,643-33-4,2240-07-5,6294-16-2,10133-02-5,18402-78-3,18968-14-4,21179-08-8,23018-83-9,33599-45-0,33599-46-1,46171-67-9,46171-69-1,46172-26-3,70021-34-0,71031-08-8,104195-06-4,106499-29-0,124817-72-7) + HT-2 toxin (26934-87-2)

Guidance literature:

With water; β-glucuronidases, type H5 from Helix pomatia; In aq. acetate buffer; at 37 ℃; for 24h; pH=4.5;

DOI:10.1021/jf302571y

Reference yield:

HT-2-4-glucuronic acid (1400867-48-2) → D-glucuronic acid (489-91-8,528-16-5,552-12-5,577-46-8,643-33-4,2240-07-5,6294-16-2,10133-02-5,18402-78-3,18968-14-4,21179-08-8,23018-83-9,33599-45-0,33599-46-1,46171-67-9,46171-69-1,46172-26-3,70021-34-0,71031-08-8,104195-06-4,106499-29-0,124817-72-7) + HT-2 toxin (26934-87-2)

Guidance literature:

With water; β-glucuronidases, type IX-A from Escherichia coli; In aq. phosphate buffer; at 37 ℃; for 2h; pH=6.5;

DOI:10.1021/jf302571y

Reference yield:

T-2 toxin (21259-20-1) + UDP-glucuronic acid (1245697-26-0,106864-00-0,14520-48-0,30329-32-9,3545-73-1,5918-40-1) → T-2 toxin 3-β-D-glucuronide (98760-43-1) + HT-2-3-glucuronic acid (100690-35-5) + HT-2-4-glucuronic acid (1400867-48-2) + HT-2 toxin (26934-87-2)

Guidance literature:

With microsomal protein; alamethicin; In aq. buffer; at 37 ℃; for 2h; pH=7.4;

DOI:10.1021/jf302571y

upstream raw materials:

HT-2-3-glucuronic acid

HT-2-4-glucuronic acid

T-2 toxin

UDP-glucuronic acid

Downstream raw materials:

3′-hydroxy-HT-2

C₃₆H₃₈Br₂O₁₀

4-deacetylneosolaniol

3α,15-Diacetoxy-4β-hydroxy-8α-<(3-methylbutyryl)oxy>-12,13-epoxytrichothec-9-ene

Refernces