Standard Compound Records

Database Entry: cq_00793

2D-Structure

3D-Structure

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Basic Information

Name:2,3-Bisphospho-D-glycerate;2,3-Disphospho-D-glycerate;D-Greenwald ester;DPG
Synonyms:2,3-Bisphospho-D-glycerate;2,3-Disphospho-D-glycerate;D-Greenwald ester;DPG;C01159;(2S)-2,3-diphosphonooxypropanoic acid;HMDB01294;;2,3-Diphosphoglyceric acid;(2R)-2,3-bis(phosphonooxy)-Propanoic acid;(R)-2,3-bis(phosphonooxy)-Propanoate;(R)-2,3-bis(phosphonooxy)-Propanoic acid;2,3-BPG;2,3-Bisphospho-D-glyceric acid;2,3-Bisphosphoglycerate;2,3-Bisphosphoglyceric acid;2,3-Diphospho-D-glycerate;2,3-Diphospho-D-glyceric acid;2,3-Diphospho-D-glyceric acid pentasodium salt;2,3-Diphosphoglycerate;2,3-Dpg;2,3-P2-D-glycerate;2,3-bis(phosphonooxy)-Propanoate;2,3-bis(phosphonooxy)-Propanoic acid;23DPG;D-Glyceric acid bis;D-Glyceric acid bis(dihydrogen phosphate);DG2;Diphosphoglycerate;Diphosphoglyceric acid;Glycerate 2,3-diphosphate;Glyceric acid bis(dihydrogen phosphate);Glyceric acid diphosphate;Greenwald ester;2,3-diphosphonooxypropanoic acid
Molecular Weight:266.037142
Formula:C3H8O10P2
CAS:
Isomeric SMILES:C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O
Canonical SMILES:C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O
InChI:InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:10.2 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.54 [Predicted by ALOGPS]; -4.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01159
PubChem SID:4387
PubChem CID:186004
ChemIDplus:
CHEBI:17720
HMDB:|HMDB01294|
PDB Component ID:|DG2|
MetaCyc ID:|23-DIPHOSPHOGLYCERATE|
UM-BBD ID:
BMRB ID:|2_3_diphospho_D_glyceric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00002 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01294||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P231818,15,16,111515N_AN_AN_AN_A
2O181323,211313N_AN_AN_AN_A
3O151123,499N_AN_AN_AN_A
4O161123,5109N_AN_AN_AN_A
5O11823119N_AN_AN_AN_A
6C3211618,19,20,82283.6N_AN_AN_A
7C4191421,12,933173.0N_AN_AN_A
8C2201521,17,6,71165.0N_AN_AN_A
9O12919,144N_AN_AN_AN_A
10O961954N_AN_AN_AN_A
11O171220,221212N_AN_AN_AN_A
12P221717,13,14,101414N_AN_AN_AN_A
13O131022,266N_AN_AN_AN_A
14O141022,376N_AN_AN_AN_A
15O1072286N_AN_AN_AN_A
16H8521N_AN_A4.18N_AN_AN_A
17H6420N_AN_A4.505N_AN_AN_A
18H7420N_AN_A4.755N_AN_AN_A
19H4315N_AN_A2.0N_AN_AN_A
20H5316N_AN_A2.0N_AN_AN_A
21H1112N_AN_A12.35N_AN_AN_A
22H2213N_AN_A2.0N_AN_AN_A
23H3214N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01294||

C12N14 Mass data:265.959269498
C13N14 Mass data:268.969334011
C12N15 Mass data:265.959269498
C13N15 Mass data:268.969334011

Miscellanea

Order_Status:DONE
Organism:dra; hma; hsa; map; mja; mka; mmp; mmu; mth; pab; pfu; pho; rno; tko; tth; ttj; bta; dme; dre; ecsv; emte; ko; mst; ptr; xla; xtr; human; meta; cfa; dge; gga
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_02003|
Comments: