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- ChemComp-RRX: (3R)-beta,beta-caroten-3-ol -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RRX
NameName: (3R)-beta,beta-caroten-3-ol / Synonyms: beta-Cryptoxanthin

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Chemical information

Composition
Formula: C40H56O / Number of atoms: 97 / Formula weight: 552.872 / Formal charge: 0
Others

3wu2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WU2
History
Create componentMay 1, 2014
Initial releaseSep 3, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OC2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C)C)C)C(C)(C)C2)C
CACTVS 3.385CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C

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InChI

InChI 1.03InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1

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InChIKey

InChI 1.03DMASLKHVQRHNES-FKKUPVFPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-beta,beta-caroten-3-ol
OpenEye OEToolkits 1.7.6(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol

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