Metabolite α-D-galactose

Name
α-D-galactose
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 180.156
Monoisotopic: 180.063388106
Chemical Formula
C6H12O6
InChI Key
WQZGKKKJIJFFOK-CMDJPFJESA-N
InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6+/m1/s1
IUPAC Name
(2S,3R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES
OCC1O[C@H](O)[C@H](O)C(O)C1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0900000000-001f456ce8ded062cdb7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3900000000-43004ae9f81572a927bf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-9200000000-70e882defb8c03e51172
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvr-9700000000-6c4f3d08aa73d1a6b984
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-022a-9000000000-11eb37ab499541b8dbfe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-9100000000-6481f8cc0d43b20221e0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-139.79134
predicted
DeepCCS 1.0 (2019)
[M+H]+142.1869
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.3128
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility782.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-2.9Chemaxon
logS0.64ALOGPS
pKa (Strongest Acidic)11.3Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area110.38 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity35.92 m3·mol-1Chemaxon
Polarizability16.32 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon