|
CC9 : Summary
Code
|
CC9
|
One-letter code
|
X
|
Molecule name
|
curcumin
|
Synonyms
|
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
|
Systematic names
|
|
Formula
|
C21 H20 O6
|
Formal charge
|
0
|
Molecular weight
|
368.38 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(\C=C\c1ccc(O)c(OC)c1)CC(=O)\C=C\c2cc(OC)c(O)cc2 |
SMILES
|
CACTVS |
3.370 |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
COc1cc(ccc1O)C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O |
Canonical SMILES
|
CACTVS |
3.370 |
COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O |
|
IUPAC InChI | InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ |
IUPAC InChI key | VFLDPWHFBUODDF-FCXRPNKRSA-N |
|
wwPDB Information |
Atom count
|
47 (27 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-04-19
|
Last modified at
|
2021-03-13
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|