Standard Compound Records

Database Entry: cq_00462

2D-Structure

3D-Structure

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Basic Information

Name:D-Fructose 2,6-bisphosphate
Synonyms:D-Fructose 2,6-bisphosphate;79082-92-1;Fructose 2,6-biphosphate;Fructose 2,6-bisphosphate;Fructose 2,6-diphosphate;Fructose-2,6-diphosphate;Phosphofructokinase activation factor;Phosphofructokinase activator;beta-D-Fructofuranose, 2,6-bis(dihydrogen phosphate);[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylol-5-phosphonooxy-tetrahydrofuran-2-yl]methoxyphosphonic acid;[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxy-oxolan-2-yl]methoxyphosphonic acid;[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxy-tetrahydrofuran-2-yl]methoxyphosphonic acid;HMDB01047;beta-D-Fructose 2,6-bisphosphate
Molecular Weight:340.115682
Formula:C6H14O12P2
CAS:79082-92-1
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O
Canonical SMILES:C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O
InChI:InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:16.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.50 [Predicted by ALOGPS]; -5.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00665
PubChem SID:682496
PubChem CID:105021
ChemIDplus:079082921
CHEBI:28602
HMDB:|HMDB01047|
PDB Component ID:|FDP|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|D_Fructose_2_6_bisphosphate|

NMR related

MMCD Experimental_NMR: expnmr_00277 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4322630,24,26,2766108.5N_AN_AN_A
2C3302432,29,19,135576.2N_AN_AN_A
3O241832,311717N_AN_AN_AN_A
4O262032,341818N_AN_AN_AN_A
5C2272132,17,8,92261.5N_AN_AN_A
6C3292330,31,18,124471.4N_AN_AN_A
7O191530,399N_AN_AN_AN_A
8C3312524,29,28,143377.6N_AN_AN_A
9P342826,22,23,162020N_AN_AN_AN_A
10O171327,177N_AN_AN_AN_A
11O181429,288N_AN_AN_AN_A
12C2282231,25,10,111162.6N_AN_AN_A
13O221734,61313N_AN_AN_AN_A
14O231734,71413N_AN_AN_AN_A
15O1612341513N_AN_AN_AN_A
16O251928,331616N_AN_AN_AN_A
17P332725,20,21,151919N_AN_AN_AN_A
18O201633,41010N_AN_AN_AN_A
19O211633,51110N_AN_AN_AN_A
20O1511331210N_AN_AN_AN_A
21H13930N_AN_A3.73N_AN_AN_A
22H8627N_AN_A3.865N_AN_AN_A
23H9627N_AN_A4.115N_AN_AN_A
24H12829N_AN_A3.65N_AN_AN_A
25H141031N_AN_A3.91N_AN_AN_A
26H10728N_AN_A4.035N_AN_AN_A
27H11728N_AN_A4.285N_AN_AN_A
28H3319N_AN_A4.81N_AN_AN_A
29H1117N_AN_A4.78N_AN_AN_A
30H2218N_AN_A4.81N_AN_AN_A
31H6522N_AN_A2.0N_AN_AN_A
32H7523N_AN_A2.0N_AN_AN_A
33H4420N_AN_A2.0N_AN_AN_A
34H5421N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:339.996048935
C13N14 Mass data:346.016177961
C12N15 Mass data:339.996048935
C13N15 Mass data:346.016177961

Miscellanea

Order_Status:DONE
Organism:ago; cal; cel; cme; daga; dame; dbmo; dcbr; dcgr; dcin; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eath; egma; ehvu; elco; eles; emtr; eosa; epba; eppa; epta; esbi; esof; etae; evvi; ezma; hsa; map; mmu; nph; rno; sce; spo; tbr; tcr; bta; dde; dre; dvu; ecsv; emte; espu; gbe; hwa; ko; ldb; lma; osa; reh; xla; xtr; afm; ani; aor; cfa; gga; har; lip; pic; spu
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:
Comments: