ESCULIN SESQUIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C15H16O9.3H2O
Molecular Weight	734.6101
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.O.O.OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]4O[C@@H](OC5=C(O)C=C6OC(=O)C=CC6=C5)[C@H](O)[C@@H](O)[C@@H]4O

InChI

InChIKey=LGMHQDJZWHRZPO-HPPUHPNBSA-N

InChI=1S/2C15H16O9.3H2O/c2*16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;;;/h2*1-4,10,12-17,19-21H,5H2;3*1H2/t2*10-,12-,13+,14-,15-;;;/m11.../s1

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C15H16O9
Molecular Weight	340.2821
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:19:03 UTC 2023` Edited by `admin` on `Sat Dec 16 18:19:03 UTC 2023`
Record UNII	QP6AL93RDW
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

ESCULIN SESQUIHYDRATE

Common Name

English

2H-1-BENZOPYRAN-2-ONE, 6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, HYDRATE (2:3)

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID60583344