Chemical Components in the PDB

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LI1 : Summary

Code

LI1

One-letter code

X

Molecule name

1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL

Synonyms

LIPID FRAGMENT

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-2-{[(3R,7R)-3,7,15-trimethylhexadecyl]oxy}propan-1-ol
OpenEye OEToolkits 1.5.0 (2R)-3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol

Formula

C42 H86 O3

Formal charge

0

Molecular weight

639.13 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC(OCCC(CCCC(CCCCCCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
SMILES CACTVS 3.341 CC(C)CCCCCCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCCCCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical SMILES CACTVS 3.341 CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C

IUPAC InChI

InChI=1S/C42H86O3/c1-35(2)19-13-11-10-12-14-21-37(5)23-17-28-41(9)30-32-45-42(33-43)34-44-31-29-40(8)27-18-26-39(7)25-16-24-38(6)22-15-20-36(3)4/h35-43H,10-34H2,1-9H3/t37-,38+,39?,40+,41-,42-/m1/s1

IUPAC InChI key

YERVUJAKCNBGCR-BIHSMRAKSA-N
LI1

wwPDB Information

Atom count

131 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-09-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned