Standard Compound Records

Database Entry: cq_00557

2D-Structure

3D-Structure

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Basic Information

Name:D-Glutamine;D-2-Aminoglutaramic acid
Synonyms:D-Glutamine;D-2-Aminoglutaramic acid;5959-95-5;(2S)-2-amino-4-carbamoyl-butanoic acid;(2S)-2-amino-4-aminocarbonyl-butanoic acid;D-2-Aminoglutaramate;Nutrestore;(2R)-2-amino-4-carbamoyl-butanoic acid;glutamide
Molecular Weight:146.1445
Formula:C5H10N2O3
CAS:5959-95-5
Isomeric SMILES:C(CC(=O)N)[C@H](C(=O)O)N
Canonical SMILES:C(CC(=O)N)C(C(=O)O)N
InChI:InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:98.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.31 [Predicted by ALOGPS]; -4.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00819
PubChem SID:723583
PubChem CID:145815
ChemIDplus:005959955
CHEBI:17061
HMDB:|HMDB03423|
PDB Component ID:|DGN|
MetaCyc ID:|GLUTAMIDE||GLN|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201619,16,15,103354.8N_AN_A55.4
2C2191520,18,8,91129.3N_AN_A27.4
3C4161220,13,1155175.0N_AN_A174.8
4N151120,4,566N_AN_AN_AN_A
5C2181419,17,6,72233.0N_AN_A32.1
6O13916,199N_AN_AN_AN_A
7O11716109N_AN_AN_AN_A
8C4171318,14,1244174.0N_AN_A178.5
9N141017,2,377N_AN_AN_AN_A
10O1281788N_AN_AN_AN_A
11H10620N_AN_A3.49N_AN_AN_A
12H8519N_AN_A2.06N_AN_AN_A
13H9519N_AN_A2.06N_AN_AN_A
14H6418N_AN_A2.18N_AN_AN_A
15H7418N_AN_A2.18N_AN_AN_A
16H4315N_AN_A8.81N_AN_AN_A
17H5315N_AN_A8.81N_AN_AN_A
18H1113N_AN_A12.35N_AN_AN_A
19H2214N_AN_A7.21N_AN_AN_A
20H3214N_AN_A7.21N_AN_AN_A

Mass Spectra related

C12N14 Mass data:146.069142198
C13N14 Mass data:151.085916387
C12N15 Mass data:148.063211984
C13N15 Mass data:153.079986173

Miscellanea

Order_Status:DONE
Organism:aci; ana; atc; atu; ava; baa; ban; bar; bat; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; bma; bmb; bme; bms; bps; bsu; bth; btk; bur; ccr; cef; cel; cgb; cgl; cpe; cps; ctc; cvi; daga; dame; dbmo; dcbr; dcin; ddpo; dfru; dme; dtni; ecc; ece; ecj; eco; ecs; eles; fnu; ftu; gka; gox; hsa; ilo; ljo; lpf; lpn; lpp; ma; mlo; oih; pae; pfl; pha; plu; ppr; ppu; psb; psp; pst; reu; rno; rpa; rso; sco; sec; sfl; sfx; sma; sme; son; spt; stm; stt; syn; tel; vch; vfi; vpa; vvu; vvy; ype; ypk; ypm; yps; aav; aha; art; bam; bch; bcn; bfr; bmf; bpm; bte; btl; bxe; chu; cpf; cpr; eci; ecp; ecsv; emte; espu; ftf; fth; ftl; gfo; hch; ko; map; mmr; mmu; msm; pat; pcr; pen; pfo; pol; ptr; rde; reh; ret; rha; rme; rpb; rpc; rpd; saz; sbo; sde; sdn; sdy; sfr; she; shm; shw; ssn; sus; ter; ypa; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; bant191218; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; ecan269484; echa205920; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pfa; pmar74546; pmul747; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ajs; amt; aor; bay; bbt; bcy; bml; bmn; bpd; bpl; bra; bvi; cba; cbf; cbh; cbo; cdf; cfa; cmi; dno; ecv; ent; gga; lre; mgi; mmw; mpt; pau; pmy; pna; ppf; sbl; sbm; sen; sfv; shn; slo; smd; spc; spu; sun; swi; xau; ypp
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:|cq_00041||cq_00219|
Comments: