Chemical Components in the PDB

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LUT : Summary

Code

LUT

One-letter code

X

Molecule name

(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL

Synonyms

(3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL
LUTEIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,3'S,6R)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol
OpenEye OEToolkits 1.5.0 (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

Formula

C40 H56 O2

Formal charge

0

Molecular weight

568.871 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CC(O)CC1(C)C)C)C)C)C)C)C(C)(C)C2)C
SMILES CACTVS 3.341 CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C
Canonical SMILES CACTVS 3.341 CC(=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\[C@H]2C(=C[C@H](O)CC2(C)C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(C[C@H](C1)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C)\C

IUPAC InChI

InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-/m0/s1

IUPAC InChI key

KBPHJBAIARWVSC-NSIPBSJQSA-N
LUT

wwPDB Information

Atom count

98 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-22

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned