Standard Compound Records

Database Entry: cq_00437

2D-Structure

3D-Structure

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Basic Information

Name:N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid
Synonyms:N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid;1188-37-0;7728-87-2;Acetyl glutamic acid;Acetylglutamic acid;EINECS 214-708-4;Glutamic acid, N-acetyl- (6CI,7CI);Glutamic acid, N-acetyl-, L- (8CI);L-Glutamic acid, N-acetyl-;L-N-Acetylglutamic acid;N-Acetylglutamate;N-Acetylglutamic acid;(2S)-2-acetamidoglutaric acid;(2S)-2-acetamidopentanedioic acid;HMDB00766;HMDB01138;
Molecular Weight:189.16594
Formula:C7H11NO5
CAS:1188-37-0;7728-87-2
Isomeric SMILES:CC(=O)N[C@@H](CCC(=O)O)C(=O)O
Canonical SMILES:CC(=O)NC(CCC(=O)O)C(=O)O
InChI:InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
Experimental Water Solubility:52 mg/mL [HMP experimental]
Predicted Water Solubility:852.0 mg/mL [MEYLAN,WM et al. (1996)]; 18.2 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.66 [Predicted by ALOGPS]; -3.1 [Predicted by PubChem via XLOGP]; -1.45 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00624
PubChem SID:213089
PubChem CID:70914
ChemIDplus:001188370
CHEBI:17533
HMDB:|HMDB01138|
PDB Component ID:|NLG|
MetaCyc ID:|ACETYL-GLU|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00332 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01138||

HMDB_EXPERIMENTAL_CNMR: HMDB01138||

HMDB_EXPERIMENTAL_HSQC: HMDB01138||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3242023,17,19,115554.1N_AN_AN_A
2C2231924,22,9,102226.0N_AN_AN_A
3N171324,20,388N_AN_AN_AN_A
4C4191524,16,1377175.0N_AN_AN_A
5C2221823,18,7,83330.4N_AN_AN_A
6C4201617,21,1444170.5N_AN_AN_A
7O161219,21212N_AN_AN_AN_A
8O139191312N_AN_AN_AN_A
9C4181422,15,1266177.5N_AN_AN_A
10C1211720,4,5,61123.3N_AN_AN_A
11O14102099N_AN_AN_AN_A
12O151118,11010N_AN_AN_AN_A
13O128181110N_AN_AN_AN_A
14H11724N_AN_A4.46N_AN_AN_A
15H9623N_AN_A2.05N_AN_AN_A
16H10623N_AN_A2.05N_AN_AN_A
17H7522N_AN_A2.23N_AN_AN_A
18H8522N_AN_A2.23N_AN_AN_A
19H4421N_AN_A2.02N_AN_AN_A
20H5421N_AN_A2.02N_AN_AN_A
21H6421N_AN_A2.02N_AN_AN_A
22H3317N_AN_A8.32N_AN_AN_A
23H2216N_AN_A12.35N_AN_AN_A
24H1115N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01138||

C12N14 Mass data:189.063722469
C13N14 Mass data:196.087206333
C12N15 Mass data:190.060757362
C13N15 Mass data:197.084241227

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; ban; bar; bas; bat; 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; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cps; cte; cvi; dame; dar; dcgr; dcnb; ddha; ddi; deh; 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; egar; egma; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; gka; gox; gsu; gvi; hdu; hhe; hma; hsa; ilo; ic; lil; lin; lla; lmf; lmo; lpl; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfa; pfl; pfu; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; rsp; sac; sai; am; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sil; sma; sme; smu; son; spo; spt; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tbd; tel; tfu; tko; tma; tte; tth; ttj; vch; vfi; vpa; vvu; vvy; wbm; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; ace; ade; aeh; aha; ajs; aph; art; azo; bam; bbk; bcc; bch; bcn; bfr; bmf; bpm; bte; bxe; cch; cff; chu; cno; cph; csa; cya; cyb; dde; dge; dvl; ech; eci; ecp; emte; fal; fra; gbe; gfo; gme; hch; hha; hne; hwa; jan; ko; lic; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; plt; pmi; pna; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sam; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; sit; sru; ssn; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; ecan269484; echa205920; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpy; hsp64091; human; iloi283942; lint189518; lpne297245; lpne297246; mbar269797; mjan243232; mkan190192; mlep1769; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; rcon781; reut264198; rfel315456; rsph272943; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; aba; acr; afm; afw; amt; ani; aor; apl; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbe; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dpkn; drm; dsy; ecv; eli; gur; har; kra; lbj; lip; llm; mae; mbb; mbn; mem; mjl; mmq; mmr; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsq; sah; saj; sao; sen; sfv; shn; slo; smd; spu; ssa; sun; swi; syr; syx; tpt; vco; vei; vok; xau; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: