Chemical Components in the PDB

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RAF : Summary

Code

RAF

One-letter code

X

Molecule name

raffinose

Systematic names

ProgramVersionName
ACDLabs 12.01 beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
OpenEye OEToolkits 1.7.6 (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C18 H32 O16

Formal charge

0

Molecular weight

504.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O2C(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)C2OC3(OC(C(O)C3O)CO)CO
SMILES CACTVS 3.370 OC[CH]1O[CH](OC[CH]2O[CH](O[C]3(CO)O[CH](CO)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

IUPAC InChI key

MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
RAF

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-28

Last modified at

2012-05-16

Status

Released

Obsoleted

Not Assigned