Structural Complex
Chemical ID: A1ERA
IUPAC Name: 3-[bis(oxidanyl)methyl]pentane-1,1,3,5,5-pentol
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C6 H14 O7
Molecular weight: 198.171
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 7
Rotatable Bonds: 12
Heavy Atoms: 13
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 3-[bis(oxidanyl)methyl]pentane-1,1,3,5,5-pentol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C6H14O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,7-13H,1-2H2
InChIKey InChI 1.06 SQKCGPGTPCENAH-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(O)CC(O)(CC(O)O)C(O)O
SMILES CACTVS 3.385 OC(O)CC(O)(CC(O)O)C(O)O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C(C(O)O)C(CC(O)O)(C(O)O)O
SMILES OpenEye OEToolkits 2.0.7 C(C(O)O)C(CC(O)O)(C(O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 440955
SureChEMBL SCHEMBL13135753
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