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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H20O11
Molecular Weight 448.3777
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of CIMICIFUGIC ACID A

SMILES

COc1cc(ccc1O)/C(/[H])=C(\[H])/C(=O)O[C@]([H])(C(=O)O)[C@](Cc2ccc(c(c2)O)O)(C(=O)O)O

InChI

InChIKey=LIJMMUDJSMCVDJ-ZHBFVYIWSA-N
InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H20O11
Molecular Weight 448.3777
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 08:58:17 UTC 2021
Edited
by admin
on Sat Jun 26 08:58:17 UTC 2021
Record UNII
0S0MJU107Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CIMICIFUGIC ACID A
Common Name English
CIMICIFUGA ACID A
Common Name English
BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-(((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (2R,3S)-
Systematic Name English
BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-(((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (2R,3S)-
Systematic Name English
BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-((3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (S-(R*,S*-(E)))-
Systematic Name English
BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-((3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (S-(R*,S*(E)))-
Systematic Name English
Code System Code Type Description
CAS
205114-65-4
Created by admin on Sat Jun 26 08:58:17 UTC 2021 , Edited by admin on Sat Jun 26 08:58:17 UTC 2021
PRIMARY
FDA UNII
0S0MJU107Z
Created by admin on Sat Jun 26 08:58:17 UTC 2021 , Edited by admin on Sat Jun 26 08:58:17 UTC 2021
PRIMARY
PUBCHEM
6449879
Created by admin on Sat Jun 26 08:58:17 UTC 2021 , Edited by admin on Sat Jun 26 08:58:17 UTC 2021
PRIMARY
Related Record Type Details
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