AG00I97M

51481-10-8 | Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3a,7a)-

AG00I97M

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CAS Number	51481-10-8
Catalog Number	AG00I97M(AGN-PC-0SAKBX)
Chemical Name	Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3a,7a)-
EC Number	610-668-0
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
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
InChI Key	LINOMUASTDIRTM-QGRHZQQGSA-N
MDL Number	MFCD09039270
Molecular Formula	C15H20O6
Molecular Weight	296.3157
SMILES	O=C(C(C)=C1)[C@@H](O)[C@@]2(CO)[C@]1([H])O[C@]3([H])[C@H](O)C[C@@]2(C)[C@@]34OC4
UNII	JT37HYP23V
Synonyms	3-epi-deoxynivalenol, 3-epi-DON, deoxynivalenol, vomitoxin, DEOXYNIVALENOL, 51481-10-8, Vomitoxin, Dehydronivalenol, 4-Deoxynivalenol, 4-Desoxynivalenol, Desoxynivalenol, UNII-JT37HYP23V, NSC 269144, CCRIS 7801, Rd toxin, HSDB 7245, JT37HYP23V, 12,13-Epoxy-3-alpha,7-alpha,15-trihydroxy-9-trichothecen-8-one, 3?,7?,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one, Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3-alpha,7-alpha)-, 3alpha,7alpha,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one, Deoxynivalenol (DON), Deoxynivalenol solution, AC1Q6OA9, CHEMBL513300, SCHEMBL2694361, (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one, 4-Deoxynivalenol in acetonitrile, DTXSID3020382, CTK8F9034, Deoxynivalenol, reference material, ZINC5457778, CD0228, MFCD09039270, AKOS024457908, AN-3566, SC-94746, LS-157038, B7557, FT-0701701, 3|A,7|A,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one, (3|A,7|A)-12,13-Epoxy-3,7,15-trihydroxytrichothec-9-en-8-one, (3beta,7alpha)-3,7,15-Trihydroxy-12,13-Epoxytrichothec-9-En-8-One, (3beta,7alpha,12R)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one, 4-Deoxynivalenol in acetonitrile, IRMM(R) certified Reference Material, Deoxynivalenol solution, 100 mug/mL in acetonitrile, analytical standard, Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3a,7a)-, Trichothec-9-en-8-one,12,13-epoxy-3,7,15-trihydroxy-, (3a,7a)-, Deoxynivalenol solution, 200 mug/mL in ethyl acetate: methanol (95:5), analytical standard, Deoxynivalenol solution, certified reference material, 200 mug/mL in ethyl acetate: methanol (95:5), ampule of 1 mL, 3-epi-deoxynivalenol, 3-epi-DON, CID40024, C15-H20-O6, C007262, DON, 12,13-Epoxy-3,7,15-trihydroxytrichothec-9-en-8-one, 3 alpha,7 alpha,15-trihydroxy-12,13-epoxytrichothec- 9-en-8-one,

Complexity	558
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Exact Mass	296.126g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	296.319g/mol
Monoisotopic Mass	296.126g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	99.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H300
Packing Group	Ⅱ
Precautionary statements	P264-P301+P310
UN Code	UN 2811

Certificate of Analysis

Lot Number