ISDA: 3OZY

Structural Complex

Chemical ID: DXL

IUPAC Name: D-xylaric acid

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C5 H8 O7

Molecular weight: 180.113

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 5

Rotatable Bonds: 7

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	D-xylaric acid
OpenEye OEToolkits	1.7.0	(2R,4S)-2,3,4-trihydroxypentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(O)C(O)C(O)C(=O)O
SMILES_CANONICAL	CACTVS	3.370	O[C@H]([C@@H](O)C(O)=O)[C@H](O)C(O)=O
SMILES	CACTVS	3.370	O[CH]([CH](O)C(O)=O)[CH](O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	[C@@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O
SMILES	OpenEye OEToolkits	1.7.0	C(C(C(=O)O)O)(C(C(=O)O)O)O
InChI	InChI	1.03	InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t1-,2-,3+
InChIKey	InChI	1.03	NPTTZSYLTYJCPR-FFEAPLRNSA-N

Chemical Database Mapping

Database	Reference ID
SureChEMBL	29383498