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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H22O14
Molecular Weight 534.4231
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of KAEMPFEROL 3-O-.BETA.-D-(6''-O-MALONYL)-GLUCOSIDE

SMILES

O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C4=CC=C(O)C=C4)[C@H](O)[C@H]1O

InChI

InChIKey=XEXCLTHHXIWUHO-UJKBSQBPSA-N
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1

HIDE SMILES / InChI

Molecular Formula C24H22O14
Molecular Weight 534.4231
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 01:12:21 UTC 2023
Edited
by admin
on Sat Dec 16 01:12:21 UTC 2023
Record UNII
Y21Y84KXUM
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
KAEMPFEROL 3-O-.BETA.-D-(6''-O-MALONYL)-GLUCOSIDE
Common Name English
4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(2-CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-
Systematic Name English
Code System Code Type Description
FDA UNII
Y21Y84KXUM
Created by admin on Sat Dec 16 01:12:22 UTC 2023 , Edited by admin on Sat Dec 16 01:12:22 UTC 2023
PRIMARY
CAS
81149-02-2
Created by admin on Sat Dec 16 01:12:22 UTC 2023 , Edited by admin on Sat Dec 16 01:12:22 UTC 2023
PRIMARY
PUBCHEM
14162699
Created by admin on Sat Dec 16 01:12:22 UTC 2023 , Edited by admin on Sat Dec 16 01:12:22 UTC 2023
PRIMARY
EPA CompTox
DTXSID901287349
Created by admin on Sat Dec 16 01:12:22 UTC 2023 , Edited by admin on Sat Dec 16 01:12:22 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT
Repeated chromatography of the n-BuOH soluble fraction yielded the compound.