Chemical Components in the PDB

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44H : Summary

Code

44H

One-letter code

X

Molecule name

D-Mannitol-1-phosphate

Synonyms

1-O-phosphono-D-mannitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1-O-phosphono-D-mannitol
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl] dihydrogen phosphate

Formula

C6 H15 O9 P

Formal charge

0

Molecular weight

262.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(O)C(O)C(O)C(O)CO)(O)O
SMILES CACTVS 3.385 OC[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@H]([C@H]([C@@H](C(CO)O)O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1

IUPAC InChI key

GACTWZZMVMUKNG-KVTDHHQDSA-N
44H

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-11

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned