Standard Compound Records

Database Entry: cq_02221

2D-Structure

3D-Structure

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Basic Information

Name:2-Amino-2-deoxy-D-gluconate;D-Glucosaminate;D-Glucosaminic acid;Glucosaminate
Synonyms:2-Amino-2-deoxy-D-gluconate;D-Glucosaminate;D-Glucosaminic acid;Glucosaminate;3646-68-2;C03752;5-amino-2,3,4,6-tetrahydroxy-hexanoic acid
Molecular Weight:195.17052
Formula:C6H13NO6
CAS:3646-68-2
Isomeric SMILES:C(C(C(C(C(C(=O)O)O)O)O)N)O
Canonical SMILES:C(C(C(C(C(C(=O)O)O)O)O)N)O
InChI:InChI=1/C6H13NO6/c7-2(1-8)3(9)4(10)5(11)6(12)13/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3+,4+,5+/m0/s1
Experimental Water Solubility:2.7E+004 mg/L [BEILSTEIN]
Predicted Water Solubility:138.17 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-5.00 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03752
PubChem SID:6511
PubChem CID:440108
ChemIDplus:
CHEBI:17784
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00426 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3242225,23,18,114471.6N_AN_AN_A
2C3252324,26,19,123373.3N_AN_AN_A
3C3232124,21,17,105573.8N_AN_AN_A
4O181624,41010N_AN_AN_AN_A
5C3262425,22,20,132254.7N_AN_AN_A
6O191725,599N_AN_AN_AN_A
7C4211923,15,1466173.0N_AN_AN_A
8O171523,31111N_AN_AN_AN_A
9C2222026,16,8,91162.9N_AN_AN_A
10N201826,6,777N_AN_AN_AN_A
11O151321,11212N_AN_AN_AN_A
12O1412211312N_AN_AN_AN_A
13O161422,288N_AN_AN_AN_A
14H11924N_AN_A3.7N_AN_AN_A
15H121025N_AN_A3.52N_AN_AN_A
16H10823N_AN_A4.17N_AN_AN_A
17H131126N_AN_A2.78N_AN_AN_A
18H8722N_AN_A3.625N_AN_AN_A
19H9722N_AN_A3.875N_AN_AN_A
20H4418N_AN_A4.81N_AN_AN_A
21H5519N_AN_A4.81N_AN_AN_A
22H3317N_AN_A4.14N_AN_AN_A
23H6620N_AN_A2.0N_AN_AN_A
24H7620N_AN_A2.0N_AN_AN_A
25H1115N_AN_A12.35N_AN_AN_A
26H2216N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:195.074287155
C13N14 Mass data:201.094416182
C12N15 Mass data:196.071322048
C13N15 Mass data:202.091451075

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 3 J7
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: