CAS 51481-10-8|Vomitoxin|Deoxynivalenol (DON)|Vomitoxin|vomitoxin|(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<sup>2</s...

基本信息

化学结构

分子式

C₁₅H₂₀O₆

分子量

296.3157

精确质量

296.12598836

电荷

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

InChIKey

LINOMUASTDIRTM-QGRHZQQGSA-N

Canonic Smiles

OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3

Isomeric Smiles

O=C1C(=C[C@H]2O[C@H]3[C@]4(OC4)[C@](C[C@H]3O)([C@@]2(CO)[C@@H]1O)C)C

计算属性

JChem

LogD (pH = 7.4)

-0.97

LogD (pH = 5.5)

-0.97

Log P

-0.97

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

12.75

极化表面积

99.52

极化性

29.25

摩尔折射率

71.62

LOG S

-1.31

数据来源

学术数据

数据来源

名称和标识

别名

VomitoxinDeoxynivalenol (DON)Vomitoxin3alpha,7alpha,15-trihydroxy-12,13-epoxytrichothec-9-en-8-oneVomitoxinDehydronivalenoldeoxynivalenolDONDesoxynivalenol4-Deoxynivalenol4-Desoxynivalenol

IUPAC传统名

vomitoxin (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^{2,7}]dodecan]-5'-en-4'-one

IUPAC标准名

(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[7.2.1.0²,⁷]dodecan]-5'-en-4'-one (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[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

名称和标识

数据登录号

维基百科标题

PubChem CID

KEGG ID

Chemspider ID

CAS号