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Details

Stereochemistry ABSOLUTE
Molecular Formula C13H14O8
Molecular Weight 298.2455
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 4-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-2,3-DIHYDROXYBUTANOIC ACID, (2R,3S)-

SMILES

O[C@@H](COC(=O)\C=C\C1=CC(O)=C(O)C=C1)[C@@H](O)C(O)=O

InChI

InChIKey=UBEKSSIWKHCGBJ-YAQYBTLWSA-N
InChI=1S/C13H14O8/c14-8-3-1-7(5-9(8)15)2-4-11(17)21-6-10(16)12(18)13(19)20/h1-5,10,12,14-16,18H,6H2,(H,19,20)/b4-2+/t10-,12+/m0/s1

HIDE SMILES / InChI

Molecular Formula C13H14O8
Molecular Weight 298.2455
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 Dec 16 07:32:21 UTC 2023
Edited
by admin
on Sat Dec 16 07:32:21 UTC 2023
Record UNII
VGP9GW75GD
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-2,3-DIHYDROXYBUTANOIC ACID, (2R,3S)-
Systematic Name English
BUTANOIC ACID, 4-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-2,3-DIHYDROXY-, (2R,3S)-
Systematic Name English
(-)-4-(E)-CAFFEOYL-L-THREONIC ACID
Common Name English
BUTANOIC ACID, 4-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-2,3-DIHYDROXY-, (R-(R*,S*-(E)))-
Common Name English
BUTANOIC ACID, 4-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-2,3-DIHYDROXY-, (2R,3S)-
Common Name English
Code System Code Type Description
PUBCHEM
101647892
Created by admin on Sat Dec 16 07:32:21 UTC 2023 , Edited by admin on Sat Dec 16 07:32:21 UTC 2023
PRIMARY
CAS
147199-44-8
Created by admin on Sat Dec 16 07:32:21 UTC 2023 , Edited by admin on Sat Dec 16 07:32:21 UTC 2023
PRIMARY
FDA UNII
VGP9GW75GD
Created by admin on Sat Dec 16 07:32:21 UTC 2023 , Edited by admin on Sat Dec 16 07:32:21 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT