Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

UYH : Summary

Code

UYH

One-letter code

X

Molecule name

[(2~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate

Formula

C45 H86 O10

Formal charge

0

Molecular weight

787.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38-,39-,42-,43+,44-,45-/m1/s1

IUPAC InChI key

DCLTVZLYPPIIID-KTXJEQRFSA-N
UYH

wwPDB Information

Atom count

141 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-29

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned