Standard Compound Records

Database Entry: cq_00845

2D-Structure

3D-Structure

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Basic Information

Name:alpha-D-Glucose 1,6-bisphosphate;alpha-D-Glucose 1,6-biphosphate
Synonyms:alpha-D-Glucose 1,6-bisphosphate;alpha-D-Glucose 1,6-biphosphate;10139-18-1;28472-37-9;29315-85-3;EINECS 233-395-5;Glucose-1,6-bisphosphate;alpha-D-Glucopyranose, 1,6-bis(dihydrogen phosphate);alpha-D-Glucose 1,6-bis(dihydrogen phosphate);[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-yl]methoxyphosphonic acid;[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-oxan-2-yl]methoxyphosphonic acid
Molecular Weight:340.115682
Formula:C6H14O12P2
CAS:10139-18-1;28472-37-9;29315-85-3
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O
Canonical SMILES:C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O
InChI:InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:15.91 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.65 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01231
PubChem SID:659324
PubChem CID:82400
ChemIDplus:010139181
CHEBI:18148
HMDB:|HMDB03514|
PDB Component ID:|G16|
MetaCyc ID:|ALPHA-GLUCOSE-16-BISPHOSPHATE|
UM-BBD ID:
BMRB ID:|alpha_D_glucose_1_6_bisphosphate|

NMR related

MMCD Experimental_NMR: expnmr_00055 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P342926,22,23,162020N_A11.055N_AN_A
2O262134,281818N_AN_AN_AN_A
3O221834,61313N_AN_AN_AN_A
4O231834,71413N_AN_AN_AN_A
5O1613341513N_AN_AN_AN_A
6C3282326,29,24,106690.696.733N_AN_A
7C3292428,30,17,115573.474.639N_AN_A
8O241928,321717N_AN_AN_AN_A
9C3302529,31,18,124472.677.327N_AN_A
10O171429,199N_AN_AN_AN_A
11C3322724,31,27,142274.687.035N_AN_A
12C3312630,32,19,133371.071.499N_AN_A
13O181530,288N_AN_AN_AN_A
14C2272232,25,8,91162.664.331N_AN_A
15O191631,377N_AN_AN_AN_A
16O252027,331616N_AN_AN_AN_A
17P332825,20,21,151919N_A-3.319N_AN_A
18O201733,41010N_AN_AN_AN_A
19O211733,51110N_AN_AN_AN_A
20O1512331210N_AN_AN_AN_A
21H10728N_AN_A5.416.202N_AN_A
22H11829N_AN_A3.494.295N_AN_A
23H12930N_AN_A3.495.049N_AN_A
24H141132N_AN_A3.765.104N_AN_A
25H131031N_AN_A3.44.486N_AN_A
26H8627N_AN_A4.0354.804N_AN_A
27H9627N_AN_A4.2856.083N_AN_A
28H6522N_AN_A2.04.063N_AN_A
29H7523N_AN_A2.08.011N_AN_A
30H1117N_AN_A4.813.448N_AN_A
31H2218N_AN_A4.810.528N_AN_A
32H3319N_AN_A4.810.545N_AN_A
33H4420N_AN_A2.09.840N_AN_A
34H5421N_AN_A2.03.471N_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:ehvu; map; spa; spb; spz; ko; lsl; sph; spi; spj; spk; spyo295319; hsa
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;hmdb
Similar Structure:|cq_02193||cq_00458||cq_18003|
Comments: