Chemical Components in the PDB

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ASC : Summary

Code

ASC

One-letter code

X

Molecule name

ASCORBIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)
OpenEye OEToolkits 1.5.0 (5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5H-furan-2-one

Formula

C6 H8 O6

Formal charge

0

Molecular weight

176.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OC(C(O)=C1O)C(O)CO
SMILES CACTVS 3.341 OC[CH](O)[CH]1OC(=O)C(=C1O)O
SMILES OpenEye OEToolkits 1.5.0 C(C(C1C(=C(C(=O)O1)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H](O)[C@H]1OC(=O)C(=C1O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O

IUPAC InChI

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

IUPAC InChI key

CIWBSHSKHKDKBQ-JLAZNSOCSA-N
ASC

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned