Standard Compound Records

Database Entry: cq_00309

2D-Structure

3D-Structure

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Basic Information

Name:N-Carbamoyl-L-aspartate
Synonyms:N-Carbamoyl-L-aspartate;13184-27-5;2-Ureidobutanedioic acid;Aspartic acid, N-carbamoyl-;Aspartic acid, N-carbamoyl-, L- (6CI,8CI);Carbamoylaspartic acid;Carbamyl-L-aspartic acid;Carbamylaspartic acid;EINECS 236-134-3;L-Aspartic acid, N-(aminocarbonyl)-;L-N-Carbamoylaspartic acid;L-Ureidosuccinate;L-Ureidosuccinic acid;N-Carbamoyl-L-aspartic acid;N-Carbamoyl-S-aspartic acid;N-Carbamoylaspartic acid;NSC 14983;Succinic acid, ureido-;Ureidosuccinate;Ureidosuccinic acid;(2S)-2-ureidosuccinic acid;(2S)-2-(aminocarbonylamino)butanedioic acid;(2S)-2-(carbamoylamino)butanedioic acid;(2S)-2-ureidobutanedioic acid;HMDB00828;HMDB01566;;N-(aminocarbonyl)-l-aspartic acid;NCD
Molecular Weight:176.12742
Formula:C5H8N2O5
CAS:13184-27-5
Isomeric SMILES:C([C@@H](C(=O)O)NC(=O)N)C(=O)O
Canonical SMILES:C(C(C(=O)O)NC(=O)N)C(=O)O
InChI:InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
Experimental Water Solubility:3.7 mg/mL [BEILSTEIN]
Predicted Water Solubility:21.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.11 [Predicted by ALOGPS]; -4.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00438
PubChem SID:670023
PubChem CID:93072
ChemIDplus:013184275
CHEBI:15859
HMDB:|HMDB00828||HMDB01566|
PDB Component ID:|NCD|
MetaCyc ID:|CARBAMYUL-L-ASPARTATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00335 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00828||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201819,15,18,82252.2N_AN_AN_A
2C2191720,17,6,71138.7N_AN_AN_A
3N151320,16,577N_AN_AN_AN_A
4C4181620,13,1144175.0N_AN_AN_A
5C4171519,12,1033177.5N_AN_AN_A
6C4161415,14,955162.5N_AN_AN_A
7O131118,21010N_AN_AN_AN_A
8O119181110N_AN_AN_AN_A
9O121017,188N_AN_AN_AN_A
10O1081798N_AN_AN_AN_A
11N141216,3,466N_AN_AN_AN_A
12O97161212N_AN_AN_AN_A
13H8620N_AN_A4.79N_AN_AN_A
14H6519N_AN_A2.595N_AN_AN_A
15H7519N_AN_A2.845N_AN_AN_A
16H5415N_AN_A6.0N_AN_AN_A
17H2213N_AN_A12.35N_AN_AN_A
18H1112N_AN_A12.35N_AN_AN_A
19H3314N_AN_A6.2N_AN_AN_A
20H4314N_AN_A6.2N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00828||

C12N14 Mass data:176.043321378
C13N14 Mass data:181.060095567
C12N15 Mass data:178.037391164
C13N15 Mass data:183.054165353

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfs; 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; chy; cje; cjk; cjr; cme; cne; cpe; cps; ctc; cte; cvi; daga; da; e; dar; dbmo; dcgr; dcin; dcnb; ddha; ddi; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; egma; egra; ehi; ehvu; eles; emtr; eosa; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; g; a; gox; gsu; gvi; hal; hhe; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mpa; mpe; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; p; n; pmt; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; rsp; 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; t; e; tel; tfu; tko; tma; tpv; tte; tth; ttj; tvo; twh; tws; 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; azo; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bte; btl; bxe; cch; cff; chu; cno; cpf; cpr; csa; cya; cyb; dame; dde; ddpo; dge; dsy; dvl; ech; eci; ecp; ecsv; eli; emte; fal; fra; ftf; fth; ftl; gbe; gfo; gka; gme; hac; hch; hha; hne; hpa; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmu; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pmn; pna; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tde; tdn; ter; tpe; xla; ypa; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; 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; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; 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; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fps; ftn; ftw; gur; har; hbu; kra; lbj; lbu; lip; llm; lre; mae; mbb; mem; mgi; mjl; mmq; mmr; mms; mmw; mmz; mpt; msi; mvn; nha; nis; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; rxy; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; ssa; stp; sun; swi; syr; syx; tan; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:Fridge C UW Box 1 D7
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: