Chemical Components in the PDB

pdbe.org/chem
spacer

EQV : Summary

Code

EQV

One-letter code

X

Molecule name

Loganic acid

Synonyms

(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl ic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl ic acid
OpenEye OEToolkits 2.0.6 (1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2 -yl]oxy-7-methyl-6-oxidanyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Formula

C16 H24 O10

Formal charge

0

Molecular weight

376.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1C(CC2C(=COC(C12)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)O
SMILES CACTVS 3.385 C[CH]1[CH](O)C[CH]2[CH]1[CH](OC=C2C(O)=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.6 CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical SMILES CACTVS 3.385 C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(O)=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

IUPAC InChI

InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1

IUPAC InChI key

JNNGEAWILNVFFD-CDJYTOATSA-N
EQV

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-29

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned