Chemical Components in the PDB

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113 : Summary

Code

113

One-letter code

X

Molecule name

7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid
OpenEye OEToolkits 1.5.0 (1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylic acid

Formula

C15 H14 O8

Formal charge

0

Molecular weight

322.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2c1C(=O)C3=C(Oc1cc(O)c2O)CC(OC3OC)C
SMILES CACTVS 3.341 CO[CH]1O[CH](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1CC2=C(C(O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2
Canonical SMILES CACTVS 3.341 CO[C@@H]1O[C@@H](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1CC2=C([C@@H](O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2

IUPAC InChI

InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1

IUPAC InChI key

RSFJMLCZHPZXCW-AANKLQPISA-N
113

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-12-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned