Chemical Components in the PDB

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SQD : Summary

Code

SQD

One-letter code

X

Molecule name

1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2,3-bis(hexadecanoyloxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside
OpenEye OEToolkits 1.5.0 [(2S,3S,4S,5R)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxy-oxan-2-yl]methanesulfonic acid

Formula

C41 H78 O12 S

Formal charge

0

Molecular weight

795.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CC1OC(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39+,40-,41+/m1/s1

IUPAC InChI key

RVUUQPKXGDTQPG-JUDHQOGESA-N
SQD

wwPDB Information

Atom count

132 (54 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-03

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned