Standard Compound Records

Database Entry: cq_08702

2D-Structure

3D-Structure

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Basic Information

Name:L-Threonine O-3-phosphate;L-Threonine phosphate
Synonyms:L-Threonine O-3-phosphate;L-Threonine phosphate;C12147;(2S,3R)-2-amino-3-phosphonooxy-butanoic acid
Molecular Weight:199.099061
Formula:C4H10NO6P
CAS:
Isomeric SMILES:C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O
Canonical SMILES:CC(C(C(=O)O)N)OP(=O)(O)O
InChI:InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:466.73 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.78 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C12147
PubChem SID:14294
PubChem CID:443657
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|TPO|
MetaCyc ID:|L-THREONINE-O-3-PHOSPHATE|
UM-BBD ID:
BMRB ID:|O_phospho_DL_threonine|

NMR related

MMCD Experimental_NMR: expnmr_00649 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3211620,18,17,103360.5N_AN_AN_A
2C3201521,19,16,92275.2N_AN_AN_A
3C4181321,13,1144175.0N_AN_AN_A
4N171221,4,555N_AN_AN_AN_A
5C1191420,6,7,81116.7N_AN_AN_A
6O161120,221111N_AN_AN_AN_A
7O13918,166N_AN_AN_AN_A
8O1171876N_AN_AN_AN_A
9P221716,14,15,121212N_AN_AN_AN_A
10O141022,288N_AN_AN_AN_A
11O151022,398N_AN_AN_AN_A
12O12822108N_AN_AN_AN_A
13H10621N_AN_A3.57N_AN_AN_A
14H9520N_AN_A3.95N_AN_AN_A
15H6419N_AN_A1.21N_AN_AN_A
16H7419N_AN_A1.21N_AN_AN_A
17H8419N_AN_A1.21N_AN_AN_A
18H4317N_AN_A8.81N_AN_AN_A
19H5317N_AN_A8.81N_AN_AN_A
20H1113N_AN_A12.35N_AN_AN_A
21H2214N_AN_A2.0N_AN_AN_A
22H3215N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:199.024573569
C13N14 Mass data:203.03799292
C12N15 Mass data:200.021608462
C13N15 Mass data:204.035027813

Miscellanea

Order_Status:DONE
Organism:ana; ava; bha; bur; gka; gsu; gvi; lin; lmo; map; plu; sec; spt; sth; stm; stt; sty; syc; syn; tel; cch; cno; cya; cyb; dde; gbe; gme; hwa; ko; mgm; mta; pen; rde; sye; syf; syg; avar240292; ddes207559; meta; rrub269796; ssp1131-1; bbt; bov; bpd; bpl; bra; cdf; ckl; har; pap; pmb; pmc; pme; pmf; pmg; rci; ssa
Location:Fridge C UW Box 6 C1
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_18970|
Comments: