Logo Anses
Logo Interreg

Shearinine F

  • Formula: C37H45NO5

  • Molecular weight: 583.80

  • Smiles: CC1(CC2=C(CC3=CC4=C(C=C32)NC5=C4CC6C5(C7(CCC89C(=CC(=O)C(O8)C(O9)(C)C)C7(CC6)O)C)C)C(O1)(C)C)C

Download

Shearinine F

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Shearinine F

  • First synonym: None

  • Synonyms: SHEARININE F,925427-36-7,(1S,4R,5S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11(16),18,27-hexaen-29-one,Shearinine F_120146,(1S,4R,5S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo(28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16)tritriaconta-6(21),8(20),9,11(16),18,27-hexaen-29-one,CHEBI:213303,DTXSID801046358

Identifiers / External links

Structure

  • Smiles: CC1(CC2=C(CC3=CC4=C(C=C32)NC5=C4CC6C5(C7(CCC89C(=CC(=O)C(O8)C(O9)(C)C)C7(CC6)O)C)C)C(O1)(C)C)C

  • Isomeric smiles: C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=C8C(=C7)CC9=C8CC(OC9(C)C)(C)C)C)O

  • Inchi: InChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-17,20,30,38,40H,9-12,14-15,18H2,1-8H3/t20-,30-,34+,35+,36+,37-/m0/s1

  • Inchikey: QYRAHJVRFPJIQW-JDUCZRBWSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C37H45NO5

  • Molecular weight: 583.80

  • Monoisotopic mass: 583.32977354

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Sub category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Endpoint Tool Value Unit Comments Reference

Fungi