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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H22O9
Molecular Weight 418.394
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of NEOISOLIQUIRITINE

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C(C=C2)C(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChIKey=XQWFHGOIUZFQPJ-LXGDFETPSA-N
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H22O9
Molecular Weight 418.394
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:28:33 UTC 2023
Edited
by admin
on Sat Dec 16 09:28:33 UTC 2023
Record UNII
3TQG647UAN
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NEOISOLIQUIRITINE
Common Name English
NEOISOLIQUIRITIGENIN
Common Name English
2-PROPEN-1-ONE, 1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-
Systematic Name English
ISONEOLIQUIRITIN
Common Name English
Code System Code Type Description
PUBCHEM
5320092
Created by admin on Sat Dec 16 09:28:33 UTC 2023 , Edited by admin on Sat Dec 16 09:28:33 UTC 2023
PRIMARY
CAS
59122-93-9
Created by admin on Sat Dec 16 09:28:33 UTC 2023 , Edited by admin on Sat Dec 16 09:28:33 UTC 2023
PRIMARY
CAS
23141-04-0
Created by admin on Sat Dec 16 09:28:33 UTC 2023 , Edited by admin on Sat Dec 16 09:28:33 UTC 2023
NON-SPECIFIC STEREOCHEMISTRY
FDA UNII
3TQG647UAN
Created by admin on Sat Dec 16 09:28:33 UTC 2023 , Edited by admin on Sat Dec 16 09:28:33 UTC 2023
PRIMARY
EPA CompTox
DTXSID501316827
Created by admin on Sat Dec 16 09:28:33 UTC 2023 , Edited by admin on Sat Dec 16 09:28:33 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT