Standard Compound Records

Database Entry: cq_01170

2D-Structure

3D-Structure

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Basic Information

Name:Kanamycin A
Synonyms:Kanamycin A;59-01-8;C01822;(2S,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-oxane-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol
Molecular Weight:484.49864
Formula:C18H36N4O11
CAS:59-01-8
Isomeric SMILES:C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)N)O)N
Canonical SMILES:C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N
InChI:InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17+,18-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-6.70 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01822
PubChem SID:4946
PubChem CID:439581
ChemIDplus:
CHEBI:17630
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-4821|
UM-BBD ID:
BMRB ID:|kanamycin|

NMR related

MMCD Experimental_NMR: expnmr_00199 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3665962,47,68,33151586.6N_AN_AN_A
2C3625566,65,42,29141470.5N_AN_AN_A
3O474066,543232N_AN_AN_AN_A
4C3686166,56,50,354449.3N_AN_AN_A
5C3655862,46,67,32161686.6N_AN_AN_A
6O423562,62929N_AN_AN_AN_A
7C3544747,44,58,191717103.5N_AN_AN_A
8C2564968,67,22,231135.8N_AN_AN_A
9N504368,12,132020N_AN_AN_AN_A
10O463965,533333N_AN_AN_AN_A
11C3676065,56,49,345549.3N_AN_AN_A
12O443754,593131N_AN_AN_AN_A
13C3585154,69,39,25111172.1N_AN_AN_A
14C3534646,45,57,181818102.5N_AN_AN_A
15N494267,10,112121N_AN_AN_AN_A
16C3595244,64,52,267778.8N_AN_AN_A
17C3696258,64,51,368854.4N_AN_AN_A
18O393258,32626N_AN_AN_AN_A
19O453853,633030N_AN_AN_AN_A
20C3575053,60,38,24131374.1N_AN_AN_A
21C3645759,69,43,319972.1N_AN_AN_A
22C2524559,37,16,173361.9N_AN_AN_A
23N514469,14,152222N_AN_AN_AN_A
24C3635645,61,55,306672.3N_AN_AN_A
25C3605357,61,40,27121273.1N_AN_AN_A
26O383157,22828N_AN_AN_AN_A
27O433664,72424N_AN_AN_AN_A
28O373052,12323N_AN_AN_AN_A
29C3615463,60,41,28101072.6N_AN_AN_A
30C2554863,48,20,212241.9N_AN_AN_A
31O403360,42727N_AN_AN_AN_A
32O413461,52525N_AN_AN_AN_A
33N484155,8,91919N_AN_AN_AN_A
34H332666N_AN_A3.1N_AN_AN_A
35H292262N_AN_A3.81N_AN_AN_A
36H352868N_AN_A2.89N_AN_AN_A
37H322565N_AN_A3.1N_AN_AN_A
38H191454N_AN_A5.03N_AN_AN_A
39H221656N_AN_A1.755N_AN_AN_A
40H231656N_AN_A2.005N_AN_AN_A
41H342767N_AN_A2.89N_AN_AN_A
42H251858N_AN_A3.88N_AN_AN_A
43H181353N_AN_A5.03N_AN_AN_A
44H261959N_AN_A3.76N_AN_AN_A
45H362969N_AN_A2.89N_AN_AN_A
46H241757N_AN_A3.73N_AN_AN_A
47H312464N_AN_A3.55N_AN_AN_A
48H161252N_AN_A3.535N_AN_AN_A
49H171252N_AN_A3.785N_AN_AN_A
50H302363N_AN_A3.91N_AN_AN_A
51H272060N_AN_A3.49N_AN_AN_A
52H282161N_AN_A3.4N_AN_AN_A
53H201555N_AN_A2.655N_AN_AN_A
54H211555N_AN_A2.905N_AN_AN_A
55H6642N_AN_A4.81N_AN_AN_A
56H121050N_AN_A2.0N_AN_AN_A
57H131050N_AN_A2.0N_AN_AN_A
58H10949N_AN_A2.0N_AN_AN_A
59H11949N_AN_A2.0N_AN_AN_A
60H3339N_AN_A4.81N_AN_AN_A
61H141151N_AN_A2.0N_AN_AN_A
62H151151N_AN_A2.0N_AN_AN_A
63H2238N_AN_A4.81N_AN_AN_A
64H7743N_AN_A4.81N_AN_AN_A
65H1137N_AN_A4.78N_AN_AN_A
66H4440N_AN_A4.81N_AN_AN_A
67H5541N_AN_A4.81N_AN_AN_A
68H8848N_AN_A2.0N_AN_AN_A
69H9848N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:484.23805802
C13N14 Mass data:502.2984451
C12N15 Mass data:488.226197592
C13N15 Mass data:506.286584673

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_00220|
Comments: drug