Standard Compound Records

Database Entry: cq_00031

2D-Structure

3D-Structure

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Basic Information

Name:L-Aspartate;L-Aspartic acid;2-Aminosuccinic acid
Synonyms:L-Aspartate;L-Aspartic acid;2-Aminosuccinic acid;(2S)-Aspartic acid;(L)-ASPARTIC ACID;(S)-Aminobutanedioic acid;(S)-Aspartic acid;1115-63-5;14007-45-5;17090-93-6;181119-33-5;2001-89-0;2068-80-6;21059-46-1;3792-50-5;39162-75-9;4-04-00-02998 (Beilstein Handbook Reference);5598-53-8;56-84-8;6899-03-2;AI3-04461;Acide aspartique [INN-French];Acido aspartico [INN-Spanish];Acidum asparticum;Acidum asparticum [INN-Latin];Aminosuccinic acid;Asparagic acid;Asparagic acid (VAN);Asparaginic acid;Asparaginic acid (VAN);Asparaginsaeure [German];Aspartate;Aspartate, L-;Aspartic Acid [USAN:INN];Aspartic acid;Aspartic acid (VAN);Aspartic acid, L-;Aspatofort;BRN 1723530;Butanedioic acid, amino-, (S)-;CCRIs 6181;EINECS 200-291-6;FEMA No. 3565;H-Asp-OH;HSDB 1430;L( )-Aminobernsteinsaeure;L-2-Aminobutanedioic acid;L-Aminosuccinic acid;L-Asparagic acid;L-Asparaginic acid;L-Asparaginsaeure;L-Asparaginsyra;L-Aspartinsaeure;NSC 3973;(2S)-2-aminosuccinic acid;(2S)-2-aminobutanedioic acid;HMDB00191;;(+)-Aspartate;(+)-Aspartic acid;(2S)-Aspartate;(L)-Aspartate;(R)-2-aminosuccinate;(R)-2-aminosuccinic acid;(S)-(+)-Aspartate;(S)-(+)-Aspartic acid;(S)-2-aminosuccinate;(S)-2-aminosuccinic acid;(S)-Aminobutanedioate;(S)-Aspartate;(S)-amino-Butanedioate;(S)-amino-Butanedioic acid;2-Amino-3-methylsuccinate;2-Amino-3-methylsuccinic acid;2-Aminosuccinate;Aminosuccinate;Asp;Asparagate;Asparaginate;Asparatate;L-(+)-Aspartate;L-(+)-Aspartic acid;L-Aminosuccinate;L-Asparagate;L-Asparaginate;alpha-Aminosuccinate;alpha-Aminosuccinic acid;2-aminobutanedioic acid
Molecular Weight:133.10268
Formula:C4H7NO4
CAS:1115-63-5;14007-45-5;17090-93-6;181119-33-5;2001-89-0;2068-80-6;21059-46-1;3792-50-5;39162-75-9;5598-53-8;56-84-8;6899-03-2
Isomeric SMILES:C([C@@H](C(=O)O)N)C(=O)O
Canonical SMILES:C(C(C(=O)O)N)C(=O)O
InChI:InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Experimental Water Solubility:5.39 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 14 mg/mL [HMP experimental]
Predicted Water Solubility:141 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.89 [CHMELIK,J ET AL. (1991)]
Predicted LogP(octanol-water):-3.51 [Predicted by ALOGPS]; -3.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00049
PubChem SID:148792
PubChem CID:5960
ChemIDplus:000056848
CHEBI:17053
HMDB:|HMDB00191|
PDB Component ID:|ASP||IAS|
MetaCyc ID:|L-ASPARTATE||CPD-302|
UM-BBD ID:
BMRB ID:|L_aspartic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00070 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00191||

HMDB_EXPERIMENTAL_CNMR: HMDB00191||

HMDB_EXPERIMENTAL_HSQC: HMDB00191||

HMDB_PREDICTED_HNMR: HMDB00191 ||

HMDB_PREDICTED_CNMR: HMDB00191 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2151313,16,5,61141.938.573N_AN_A
2C4141216,9,1144175.0185.433N_AN_A
3C4131115,8,1033177.5187.604N_AN_A
4C3161415,14,12,72252.054.983N_AN_A
5O971488N_AN_AN_AN_A
6O861366N_AN_AN_AN_A
7N121016,3,455N_A32.948N_AN_A
8O11914,298N_AN_AN_AN_A
9O10813,176N_AN_AN_AN_A
10H5415N_AN_A2.5953.992N_AN_A
11H6415N_AN_A2.8454.316N_AN_A
12H7516N_AN_A3.825.042N_AN_A
13H3312N_AN_A8.812.303N_AN_A
14H4312N_AN_A8.811.632N_AN_A
15H2211N_AN_A12.356.539N_AN_A
16H1110N_AN_A12.356.663N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00191||

C12N14 Mass data:133.037507718
C13N14 Mass data:137.05092707
C12N15 Mass data:134.034542612
C13N15 Mass data:138.047961963

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; ega; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gga; 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; ge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; pa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; tj; tvo; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfa; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; egar; eli; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mge; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpa; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ttj; xla; xom; 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; acb; acr; afm; afw; amt; ani; aor; apl; asa; asu; bad; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gur; har; hbu; hip; hiq; kpn; kra; lbj; lbl; lbr; lbu; lca; lga; lip; llc; llm; lme; lre; mae; mbb; mbn; mem; mgi; mjl; mla; mmq; mms; mmw; mmz; mpt; mse; msi; mul; mvn; nis; nmc; oan; ooe; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rci; rrs; rsh; rsq; sae; sah; saj; sbl; sbm; sen; sfv; slo; smd; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_12011||cq_00286|
Comments: