Standard Compound Records

Database Entry: cq_10514

2D-Structure

3D-Structure

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Basic Information

Name:Methyl-N-acetylglucosamine
Synonyms:Methyl-N-acetylglucosamine;6082-04-8;Methyl-2-acetamido-2-deoxy-D-glucopyranoside;NSC 77914;alpha-D-Glucopyranoside, methyl 2-(acetylamino)-2-deoxy-;N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methylol-tetrahydropyran-3-yl]acetamide;N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]ethanamide;N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]acetamide;N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]acetamide
Molecular Weight:235.23438
Formula:C9H17NO6
CAS:6082-04-8
Isomeric SMILES:CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O
Canonical SMILES:CC(=O)NC1C(C(C(OC1OC)CO)O)O
InChI:InChI=1/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.57 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:673727
PubChem CID:96523
ChemIDplus:006082048
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|methyl_N_acetyl_alpha_D_glucosaminide|

NMR related

MMCD Experimental_NMR: expnmr_00185 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3332832,29,24,176656.4N_AN_AN_A
2C3322733,31,21,168871.3N_AN_AN_A
3C3292433,23,22,1399103.5N_AN_AN_A
4O231829,301616N_AN_AN_AN_A
5C3312632,30,20,157772.6N_AN_AN_A
6C3302523,31,28,145577.4N_AN_AN_A
7N241933,25,41010N_AN_AN_AN_A
8C4252024,18,2744170.5N_AN_AN_A
9O1813251212N_AN_AN_AN_A
10O211632,31414N_AN_AN_AN_A
11O201531,21313N_AN_AN_AN_A
12O221729,261515N_AN_AN_AN_A
13C2282330,19,11,123362.2N_AN_AN_A
14O191428,11111N_AN_AN_AN_A
15C1272225,8,9,101123.6N_AN_AN_A
16C1262122,5,6,72253.4N_AN_AN_A
17H171233N_AN_A4.1N_AN_AN_A
18H161132N_AN_A4.03N_AN_AN_A
19H13829N_AN_A5.57N_AN_AN_A
20H151031N_AN_A3.4N_AN_AN_A
21H14930N_AN_A3.76N_AN_AN_A
22H4424N_AN_A8.14N_AN_AN_A
23H3321N_AN_A4.81N_AN_AN_A
24H2220N_AN_A4.81N_AN_AN_A
25H11728N_AN_A3.535N_AN_AN_A
26H12728N_AN_A3.785N_AN_AN_A
27H1119N_AN_A4.78N_AN_AN_A
28H8627N_AN_A2.02N_AN_AN_A
29H9627N_AN_A2.02N_AN_AN_A
30H10627N_AN_A2.02N_AN_AN_A
31H5526N_AN_A3.24N_AN_AN_A
32H6526N_AN_A3.24N_AN_AN_A
33H7526N_AN_A3.24N_AN_AN_A

Mass Spectra related

C12N14 Mass data:235.105587284
C13N14 Mass data:244.135780824
C12N15 Mass data:236.102622177
C13N15 Mass data:245.132815717

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:|cq_14299||cq_14230|
Comments: