THESININE-4'-O-.BETA.-D-GLUCOSIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H31NO8
Molecular Weight	449.4941
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of THESININE-4'-O-.BETA.-D-GLUCOSIDE

Structure Search

SMILES

[H][C@]12CCCN1CC[C@H]2COC(=O)\C=C\C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3

InChI

InChIKey=VRWXOVDCMDXQDO-VDEBYVOPSA-N

InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18+,20+,21-,22+,23+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C23H31NO8
Molecular Weight	449.4941
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 21:50:11 GMT 2023` Edited by `admin` on `Fri Dec 15 21:50:11 GMT 2023`
Record UNII	DPG1D4BJHB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THESININE-4'-O-.BETA.-D-GLUCOSIDE

Common Name

English

2-PROPENOIC ACID, 3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2E)-

Common Name

English

Code System Code Type Description

CAS

460730-79-4

Created by admin on Fri Dec 15 21:50:11 GMT 2023 , Edited by admin on Fri Dec 15 21:50:11 GMT 2023

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PUBCHEM

90478759

Created by admin on Fri Dec 15 21:50:11 GMT 2023 , Edited by admin on Fri Dec 15 21:50:11 GMT 2023

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FDA UNII

DPG1D4BJHB

Created by admin on Fri Dec 15 21:50:11 GMT 2023 , Edited by admin on Fri Dec 15 21:50:11 GMT 2023

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EPA CompTox

DTXSID30196708

Created by admin on Fri Dec 15 21:50:11 GMT 2023 , Edited by admin on Fri Dec 15 21:50:11 GMT 2023

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