Standard Compound Records

Database Entry: cq_00286

2D-Structure

3D-Structure

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Basic Information

Name:D-Aspartate;D-Aspartic acid
Synonyms:D-Aspartate;D-Aspartic acid;(-)-Aspartic acid;(R)-Aspartic acid;1783-96-6;4-04-00-02998 (Beilstein Handbook Reference);Aspartic acid D-form;Aspartic acid, D-;BRN 1723529;EINECS 217-234-6;NSC 97922;(2S)-2-aminosuccinic acid;(2S)-2-aminobutanedioic acid
Molecular Weight:133.10268
Formula:C4H7NO4
CAS:1783-96-6
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-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:142.62 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.52 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00402
PubChem SID:669011
PubChem CID:83887
ChemIDplus:001783966
CHEBI:17364
HMDB:|HMDB06483|
PDB Component ID:|DAS|
MetaCyc ID:|L-ASPARTATE||CPD-302|
UM-BBD ID:
BMRB ID:|D_Aspartate|

NMR related

MMCD Experimental_NMR: expnmr_00275 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161415,14,12,72252.0N_AN_A53.40
2C2151316,13,5,61141.9N_AN_A37.89
3C4141216,11,944175.0N_AN_A175.55
4N121016,3,455N_AN_AN_AN_A
5C4131115,10,833177.5N_AN_A178.85
6O11914,288N_AN_AN_AN_A
7O971498N_AN_AN_AN_A
8O10813,166N_AN_AN_AN_A
9O861376N_AN_AN_AN_A
10H7516N_AN_A3.82N_AN_AN_A
11H5415N_AN_A2.595N_AN_AN_A
12H6415N_AN_A2.845N_AN_AN_A
13H3312N_AN_A8.81N_AN_AN_A
14H4312N_AN_A8.81N_AN_AN_A
15H2211N_AN_A12.35N_AN_AN_A
16H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

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; 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; cgb; cgl; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; elco; eles; emtr; eosa; epba; epta; erg; ru; erw; 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; ms; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; oih; pab; pac; pae; pai; par; pcu; pfl; pfu; pgi; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rty; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; sm; son; spa; spg; spm; spn; spo; spr; sps; spt; spy; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; 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; abo; aeh; ayw; baf; bam; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; chu; chy; cta; cya; cyb; dde; deh; dme; dsy; eci; ecp; ecsv; emte; eru; esja; espu; fal; fra; ftf; ftl; gbe; gme; hch; hso; jan; ko; ldb; lma; lsa; lsl; mag; mcp; mes; mst; msy; mta; net; nmu; noc; nph; nwi; osa; pat; pca; pfo; pha; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; rsp; saa; sab; sak; sbo; sde; sdy; sgl; she; shm; smu; spb; spz; sru; ssn; syd; sye; syf; tbd; tcr; tcx; tdn; ter; xla; 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; 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; aba; aor; cbe; ccv; cfa; csa; gga; llm; lre; pcr; pic; sdn; sen; sfr; spu; ssa; ssc
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;hmdb
Similar Structure:|cq_12011||cq_00031|
Comments: