ChemComp-IRM: 1,2-Dihydro-psi,psi-caroten-1-ol

Basic information

• Entry: Database: PDB chemical components / ID: IRM
• Name: Name: 1,2-Dihydro-psi,psi-caroten-1-ol; Synonyms: Rhodopin; (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol

Chemical information

Composition

Formula: C₄₀H₅₈O / Number of atoms: 99 / Formula weight: 554.888 / Formal charge: 0

Others

7zcu

Type: non-polymer / PDB classification: HETAIN / Three letter code: IRM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZCU

History

Create component	Apr 7, 2022
Modify descriptor	Aug 22, 2022
Initial release	Oct 5, 2022
Modify synonyms	Oct 5, 2022

• External links: UniChem / ChemSpider / Brenda / ChEBI / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O
• OpenEye OEToolkits 2.0.7: CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)C)C)C)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O
• OpenEye OEToolkits 2.0.7: CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)/C)C

InChI

• InChI 1.06: InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChIKey

• InChI 1.06: CNYVJTJLUKKCGM-RGGGOQHISA-N

PDB entries

Showing all 3 items

PDB-7zcu:
PucA-LH2 complex from Rps. palustris

PDB-7zdi:
PucB-LH2 complex from Rps. palustris

PDB-7ze8:
PucE-LH2 complex from Rps. palustris