Deoxynivalenol
PubChem CID: 40024
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| Compound Synonyms | DEOXYNIVALENOL, 51481-10-8, Vomitoxin, Dehydronivalenol, 4-Deoxynivalenol, 4-Desoxynivalenol, Desoxynivalenol, CCRIS 7801, Rd toxin, NSC 269144, HSDB 7245, UNII-JT37HYP23V, JT37HYP23V, 12,13-Epoxy-3-alpha,7-alpha,15-trihydroxy-9-trichothecen-8-one, DEOXYNIVALENOL [HSDB], CHEBI:10022, 3alpha,7alpha,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one, Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3a,7a)-, 3-epi-deoxynivalenol, NSC-269144, Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3-alpha,7-alpha)-, (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (3beta,7alpha)-3,7,15-Trihydroxy-12,13-Epoxytrichothec-9-En-8-One, (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one, Deoxynivalenol 100 microg/mL in Acetonitrile, 3-epi-DON, 4Deoxynivalenol, 12,13-Epoxy-3.alpha.,7.alpha.,15-trihydroxy-9-trichothecen-8-one, 4Desoxynivalenol, Spiro(2,5-methano-1-benzoxepin-10,2'-oxirane), trichothec-9-en-8-one deriv., Spiro[2,5-methano-1-benzoxepin-10,2'-oxirane], trichothec-9-en-8-one deriv., (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-4-one, 3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.02,7)dodecan)-5'-en-4'-one, 3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one, MFCD09039270, DEOXYNIVALENOL?, VOMITOXIN [MI], CHEMBL513300, SCHEMBL2694361, 12,13-Epoxy-3,7,15-trihydroxytrichothec-9-en-8-one, DTXSID3020382, MSK7213, Deoxynivalenol, reference material, Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3.alpha.,7.alpha.)-, Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3alpha,7alpha)-, EX-A5479, HY-N6684, MSK7213-100A, AKOS024457908, 20 - Fusarium mycotoxins in maize oil, CS-W012154, FD63586, AC-35348, AS-75858, DA-62777, NS00000120, Deoxynivalenol Quality Control Sample ,From wheat, Q420518, 12,13Epoxy3alpha,7alpha,15trihydroxy9trichothecen8one, 3a,7a,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one, Deoxynivalenol(DON) Solution in Acetonitrile, 100ug/mL, 12,13-Epoxy-3alpha,7alpha,15-trihydroxy-9-trichothecen-8-one, 3 alpha,7 alpha,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one, 3.ALPHA.,7.ALPHA.,15-TRIHYDROXY-12,13-EPOXYTRICHOTHEC-9-EN-8-ONE, 4-Deoxynivalenol in acetonitrile, IRMM(R) certified Reference Material, Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-(3alpha,7alpha)-, 12,13-EPOXY-3-.ALPHA.,7-.ALPHA.,15-TRIHYDROXY-9-TRICHOTHECEN-8- ONE, 12,13-EPOXY-3-.ALPHA.,7-.ALPHA.,15-TRIHYDROXY-9-TRICHOTHECEN-8-ONE, Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (2?,3?,6?,7?,11?,12?)-, TRICHOTHEC-9-EN-8-ONE, 12,13-EPOXY-3,7,15-TRIHYDROXY-, (3-.ALPHA.,7-.ALPHA.)-, (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0?,?]dodecan]-5'-en-4'-one, (2S,2'R,3'R,5'R,5a'R,6'S,9a'R)-3',6'-dihydroxy-5a'-(hydroxymethyl)-5',8'-dimethyl-2',3',4',5',5a',9a'-hexahydrospiro[oxirane-2,10'-[2,5]methanobenzo[b]oxepin]-7'(6'H)-one, 3J6, 610-668-0, TRICHOTHEC-9-EN-8-ONE, 12,13-EPOXY-3,7,15-TRIHYDROXY-, (3- .ALPHA.,7-.ALPHA.)- |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LINOMUASTDIRTM-QGRHZQQGSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.827 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.155 |
| Compound Name | Deoxynivalenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1575778 |
| 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 |
| Smiles | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Balfourii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients