Standard Compound Records

Database Entry: cq_00110

2D-Structure

3D-Structure

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Basic Information

Name:L-Asparagine;2-Aminosuccinamic acid
Synonyms:L-Asparagine;2-Aminosuccinamic acid;(-)-Asparagine;(S)-2,4-Diamino-4-oxobutanoic acid;(S)-Asparagine;2,4-Diamino-4-oxobutanoic acid, (S)-;2-Aminosuccinamic acid, L-;32640-57-6;328-41-6;70-47-3;7006-34-0;Agedoite;Altheine;Asparagine;Asparagine (VAN);Asparagine acid;Asparagine, L-;Asparamide;Aspartamic acid;Aspartic acid beta-amide;Butanoic acid, 2,4-diamino-4-oxo-, (S)-;Crystal VI;EINECS 200-735-9;L-2,4-Diamino-4-oxobutanoic acid;L-ASPARAGINE;L-Asparatamine;L-beta-Asparagine (VAN);NSC 82391;alpha-Aminosuccinamic acid;(2S)-2-amino-3-carbamoyl-propanoic acid;(2S)-2-amino-3-aminocarbonyl-propanoic acid;HMDB00168;;(S)-2,4-Diamino-4-oxobutanoate;2-Aminosuccinamate;Asn;Aspartamate;Aspartic acid amide;Aspartic acid b-amide;Aspartic acid beta amide;B2,4-(S)-diamino-4-oxo-utanoate;B2,4-(S)-diamino-4-oxo-utanoic acid;L-2,4-Diamino-4-oxobutanoate;L-Aspartamine;L-b-Asparagine;L-beta-Asparagine;a-Aminosuccinamate;a-Aminosuccinamic acid;alpha Amminosuccinamate;alpha Amminosuccinamic acid;alpha-Aminosuccinamate;2,4-diamino-4-oxo-butanoic acid
Molecular Weight:132.11792
Formula:C4H8N2O3
CAS:32640-57-6;328-41-6;70-47-3;7006-34-0;70-47-3;7006-34-0
Isomeric SMILES:C([C@@H](C(=O)O)N)C(=O)N
Canonical SMILES:C(C(C(=O)O)N)C(=O)N
InChI:InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Experimental Water Solubility:29.4 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:166 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.82 [CHMELIK,J ET AL. (1991)]
Predicted LogP(octanol-water):-3.35 [Predicted by ALOGPS]; -4.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00152
PubChem SID:149195
PubChem CID:6267
ChemIDplus:000070473
CHEBI:17196
HMDB:|HMDB00168|
PDB Component ID:|ASN|
MetaCyc ID:|ASN|
UM-BBD ID:
BMRB ID:|L_asparagine|

NMR related

MMCD Experimental_NMR: expnmr_00069 ||

HMDB_EXPERIMENTAL_CNMR: HMDB00168||

HMDB_EXPERIMENTAL_HSQC: HMDB00168||

HMDB_PREDICTED_HNMR: HMDB00168 ||

HMDB_PREDICTED_CNMR: HMDB00168 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171416,14,13,82252.655.470N_AN_A
2C2161317,15,6,71139.238.681N_AN_A
3C4141117,11,944175.0186.204N_AN_A
4N131017,4,555N_A33.937N_AN_A
5C4151216,12,1033174.5178.922N_AN_A
6O11814,188N_AN_AN_AN_A
7O961498N_AN_AN_AN_A
8N12915,2,366N_A106.407N_AN_A
9O1071577N_AN_AN_AN_A
10H8517N_AN_A3.724.984N_AN_A
11H6416N_AN_A2.5453.625N_AN_A
12H7416N_AN_A2.7953.883N_AN_A
13H4313N_AN_A8.812.759N_AN_A
14H5313N_AN_A8.811.443N_AN_A
15H1111N_AN_A12.356.430N_AN_A
16H2212N_AN_A7.215.177N_AN_A
17H3212N_AN_A7.215.724N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00168||

C12N14 Mass data:132.053492134
C13N14 Mass data:136.066911485
C12N15 Mass data:134.04756192
C13N15 Mass data:138.060981271

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cne; cpe; cps; cpv; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; tc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfu; pgi; pha; pho; plu; pma; pmu; poy; ppr; ppu; psb; psp; pst; pto; rba; reu; rno; rso; rsp; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sme; smu; son; spa; spb; spg; spm; pn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tde; tel; tko; tpa; tpv; tte; tth; ttj; tvo; uur; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; ade; aeh; aha; ajs; ayw; azo; baf; bam; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cff; chu; cno; cpf; cpr; csa; cya; cyb; dde; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hpa; hso; hwa; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mcp; mes; mgm; mkm; mmc; mmr; msm; mst; mta; mtc; mva; mxa; nar; net; nmu; osa; pat; pca; pcr; pen; pfo; pin; plt; pmi; pna; pol; ptr; rde; reh; ret; rfr; rha; rme; rpb; rpc; rru; rxy; saa; sab; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; sit; spd; sph; spi; spj; spk; spn; sru; ssn; sus; syd; sye; syf; syg; tcr; tcx; tdn; ter; xla; xtr; 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; 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; 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; acr; afm; afw; amt; ani; aor; apl; asu; bad; bay; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; cdf; cfa; cjd; cjj; ckl; cmi; cth; dge; dno; dpkn; drm; dsy; ecv; eli; ent; fps; ftn; ftw; gga; har; hip; hiq; hne; lbu; lga; lip; llm; lre; maq; mbb; mbn; mbu; mgi; mhu; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; pap; pau; pcl; pic; pla; pme; pmy; ppd; ppf; prw; rci; rpe; rrs; sal; sbl; sbm; sen; sfv; shn; shw; slo; spf; spu; ssa; stp; sun; swi; swo; syr; syx; tan; tet; vco; vei; vok; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_01219|
Comments: