Metabolite galactose-1-phosphate

Name
galactose-1-phosphate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 246.108
Monoisotopic: 246.014068932
Chemical Formula
C5H11O9P
InChI Key
VPFDELVVUOEHIT-PSHXCJJASA-N
InChI
InChI=1S/C5H11O9P/c6-1-2(7)4(9)13-5(3(1)8)14-15(10,11)12/h1-9H,(H2,10,11,12)/t1-,2+,3+,4-,5+/m0/s1
IUPAC Name
{[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}phosphonic acid
SMILES
O[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0940000000-ddb819e88ae880bee41c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-4090000000-0feb25ad035a41e2829f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-7910000000-92626cc477d2cf852c49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-2f922fa52a68fc6d0994
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-a4caf9b3a163a3837982
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pn-9300000000-b35396f2565624acc5e4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.32225
predicted
DeepCCS 1.0 (2019)
[M+H]+139.71782
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.50063
predicted
DeepCCS 1.0 (2019)
Wikipedia
Galactose_1-phosphate
Predicted Properties
PropertyValueSource
Water Solubility33.5 mg/mLALOGPS
logP-1.7ALOGPS
logP-2.8Chemaxon
logS-0.87ALOGPS
pKa (Strongest Acidic)1.15Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area156.91 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity41.86 m3·mol-1Chemaxon
Polarizability18.68 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon