45D

beta,beta-carotene-4,4'-dione

Created:	2015-02-09
Last modified:	2020-06-05

Find Related PDB Entry
27 entries where 45D is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	94
Chiral Atom Count	0
Bond Count	95
Aromatic Bond Count	0

2D diagram of 45D

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	beta,beta-carotene-4,4'-dione
Synonyms	Isomer of Canthaxanthin
Systematic Name (OpenEye OEToolkits)	2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Formula	C₄₀ H₅₂ O₂
Molecular Weight	564.84
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C(=O)CCC1(C)C)C)C)C)C)C)C(C)(C)CC2)C
SMILES	CACTVS	3.385	CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
Canonical SMILES	CACTVS	3.385	CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C
InChI	InChI	1.03	InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey	InChI	1.03	FDSDTBUPSURDBL-DKLMTRRASA-N

Related Resource References

Resource Name	Reference
PubChem	5281227
ChEMBL	CHEMBL1329004
ChEBI	CHEBI:3362
COD	2102774, 2102775

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.