SIMMONDSIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C16H25NO9
Molecular Weight	375.371
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]2(O[C@@H]1C[C@H](OC)[C@H](OC)[C@@H](O)\C1=C\C#N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

InChI

InChIKey=KURSRHBVYUACKS-XGYNEUJOSA-N

InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C16H25NO9
Molecular Weight	375.371
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 18:29:28 GMT 2023` Edited by `admin` on `Fri Dec 15 18:29:28 GMT 2023`
Record UNII	O51H15R39K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SIMMONDSIN

Common Name

English

ACETONITRILE, 2-((2S,3R,4S,6R)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXY-3,4-DIMETHOXYCYCLOHEXYLIDENE)-, (2Z)-

Common Name

English

Code System Code Type Description

FDA UNII

O51H15R39K