Chemical Components in the PDB

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8TU : Summary

Code

8TU

One-letter code

X

Molecule name

(6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (6~{R},8~{S},9~{S})-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid

Formula

C16 H32 O6

Formal charge

0

Molecular weight

320.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCC(CC(C)(O)O)C(CC(CCCCC(=O)O)O)CO
Canonical SMILES CACTVS 3.385 CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](O)CCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC[C@@H](CC(C)(O)O)[C@H](C[C@@H](CCCCC(=O)O)O)CO

IUPAC InChI

InChI=1S/C16H32O6/c1-3-6-12(10-16(2,21)22)13(11-17)9-14(18)7-4-5-8-15(19)20/h12-14,17-18,21-22H,3-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m0/s1

IUPAC InChI key

XPIGONIHXZGSPX-BFHYXJOUSA-N
8TU

wwPDB Information

Atom count

54 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-20

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned