Standard Compound Records

Database Entry: cq_00223

2D-Structure

3D-Structure

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Basic Information

Name:Canavanine;2-Amino-4-(guanidinooxy)butyric acid
Synonyms:Canavanine;2-Amino-4-(guanidinooxy)butyric acid;543-38-4;C00308;(2S)-2-amino-4-guanidinooxy-butanoic acid;(2S)-2-amino-4-(diaminomethylideneamino)oxy-butanoic acid;L-Canavanine
Molecular Weight:176.17378
Formula:C5H12N4O3
CAS:543-38-4
Isomeric SMILES:C(CON=C(N)N)[C@@H](C(=O)O)N
Canonical SMILES:C(CON=C(N)N)C(C(=O)O)N
InChI:InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-4.26 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00308
PubChem SID:3602
PubChem CID:439202
ChemIDplus:
CHEBI:
HMDB:|HMDB02706|
PDB Component ID:
MetaCyc ID:|CANAVANINE|
UM-BBD ID:
BMRB ID:|L_canavanine|

NMR related

MMCD Experimental_NMR: expnmr_00032 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2231622,24,10,111133.533.982N_AN_A
2C2221523,15,8,92266.975.113N_AN_A
3C3241723,20,19,123351.854.536N_AN_A
4O15922,161212N_AN_AN_AN_A
5C4201324,13,1444175.0154.825N_AN_A
6N191224,6,766N_A191.256N_AN_A
7N161015,2199N_AN_AN_AN_A
8O137201010N_AN_AN_AN_A
9O14820,11110N_A288.840N_AN_A
10C4211416,17,1855163.068.553N_AN_A
11N171121,2,377N_A55.055N_AN_A
12N181121,4,587N_A35.420N_AN_A
13H10523N_AN_A1.972.697N_AN_A
14H11523N_AN_A1.973.126N_AN_A
15H8422N_AN_A3.535.021N_AN_A
16H9422N_AN_A3.535.513N_AN_A
17H12624N_AN_A3.494.244N_AN_A
18H6319N_AN_A8.813.551N_AN_A
19H7319N_AN_A8.814.872N_AN_A
20H1114N_AN_A12.356.350N_AN_A
21H2217N_AN_A6.632.036N_AN_A
22H3217N_AN_A6.633.086N_AN_A
23H4218N_AN_A6.631.174N_AN_A
24H5218N_AN_A6.631.413N_AN_A

Mass Spectra related

C12N14 Mass data:176.090940272
C13N14 Mass data:181.107714461
C12N15 Mass data:180.079079845
C13N15 Mass data:185.095854034

Miscellanea

Order_Status:DONE
Organism:afer243159; anae240017; avar240292; babo262698; baph198804; bmel359391; cglu196627-1; cjei306537; cpel335992; daro159087; ddes207559; dpsy177439; ecan269484; echa205920; gmet269799; goxy290633; hduc233412; hinf281310; laci272621; mbar269797; ngon242231; nmul323848; noce323261; npha348780; nwin323098; pacn267747; paer178306; parc259536; pcar338963; pmar74546; reut264198; rsph272943; sboy300268; sdys300267; selo1140; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; vcho243277; xaxo190486; xcam314565; hsa
Location:
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:|cq_13461|
Comments: