|
HC4 : Summary
Code
|
HC4
|
One-letter code
|
X
|
Molecule name
|
4'-HYDROXYCINNAMIC ACID
|
Synonyms
|
PARA-COUMARIC ACID
|
Systematic names
|
|
Formula
|
C9 H8 O3
|
Formal charge
|
0
|
Molecular weight
|
164.158 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)/C=C/c1ccc(O)cc1 |
SMILES
|
CACTVS |
3.341 |
OC(=O)C=Cc1ccc(O)cc1 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C=CC(=O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)\C=C\c1ccc(O)cc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1\C=C\C(=O)O)O |
|
IUPAC InChI | InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ |
IUPAC InChI key | NGSWKAQJJWESNS-ZZXKWVIFSA-N |
|
wwPDB Information |
Atom count
|
20 (12 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|