Standard Compound Records

Database Entry: cq_00308

2D-Structure

3D-Structure

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Basic Information

Name:N-Acetylornithine;N2-Acetyl-L-ornithine
Synonyms:N-Acetylornithine;N2-Acetyl-L-ornithine;C00437;(2S)-2-acetamido-5-amino-pentanoic acid
Molecular Weight:174.19766
Formula:C7H14N2O3
CAS:6205-08-9
Isomeric SMILES:CC(=O)N[C@@H](CCCN)C(=O)O
Canonical SMILES:CC(=O)NC(CCCN)C(=O)O
InChI:InChI=1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:38.11 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.73 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00437
PubChem SID:3726
PubChem CID:439232
ChemIDplus:
CHEBI:16543
HMDB:
PDB Component ID:|AOR|
MetaCyc ID:|N-ALPHA-ACETYLORNITHINE|
UM-BBD ID:
BMRB ID:|N_alpha_acetyl_DL_ornithine|

NMR related

MMCD Experimental_NMR: expnmr_00184 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3262019,20,25,146654.4N_AN_AN_A
2N191326,21,499N_AN_AN_AN_A
3C4201426,17,1577175.0N_AN_AN_A
4C2251926,24,12,133328.0N_AN_AN_A
5C4211519,22,1655170.5N_AN_AN_A
6O171120,11111N_AN_AN_AN_A
7O159201211N_AN_AN_AN_A
8C2241825,23,10,112227.0N_AN_AN_A
9C1221621,5,6,71123.3N_AN_AN_A
10O1610211010N_AN_AN_AN_A
11C2231724,18,8,94441.7N_AN_AN_A
12N181223,2,388N_AN_AN_AN_A
13H14826N_AN_A4.46N_AN_AN_A
14H4319N_AN_A8.32N_AN_AN_A
15H12725N_AN_A1.78N_AN_AN_A
16H13725N_AN_A1.78N_AN_AN_A
17H1117N_AN_A12.35N_AN_AN_A
18H10624N_AN_A1.55N_AN_AN_A
19H11624N_AN_A1.55N_AN_AN_A
20H5422N_AN_A2.02N_AN_AN_A
21H6422N_AN_A2.02N_AN_AN_A
22H7422N_AN_A2.02N_AN_AN_A
23H8523N_AN_A2.65N_AN_AN_A
24H9523N_AN_A2.65N_AN_AN_A
25H2218N_AN_A2.0N_AN_AN_A
26H3218N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:174.100442326
C13N14 Mass data:181.123926191
C12N15 Mass data:176.094512113
C13N15 Mass data:183.117995977

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; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cps; cte; cvi; daga; dame; dar; dbmo; dcbr dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; vvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hma; hsa; ilo; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; 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; pfl; pfo; pfu; pha; pho; plu; pma; pmm; pm ; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; rsp; sac; sai; sam; 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; tbr; tcr; tel; tfu; tko; tma; tte; tth; ttj; vch; vfi; vpa; vvu; vvy; wbm; wo ; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; ath_tair; aau; aav; aba; abo; ade; aeh; aha; ajs; aph; art; azo; bam; bbk; bch; bcn; bfr; bmf; bpm; bte; btl; bxe; cch; cff; chu; cno; cph; cya; cyb; dcbr; dcgr; dde; dge; dvl; ech; eci; ecp; ecsv; emte; esja; espu; evvi; fal; fra; ftf; gbe; gfo; gme; hac; hch; hha; hne; hso; hwa; jan; ko; ldb; lma; lwe; mag; maq; mav; mes; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mva; mxa; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; plt; pmi; pmn; pna; pol; ppd; ptr; rde; reh; ret; rfr; rha; rma; rme; rno; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sao; sat; sbo; sde; sdy; sfr; sfu; sgl; she; shm; sit; ssc; ssn; sus; syd; sye; syf; syg; tcx; tdn; ter; tpe; wol; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecar218491; echa205920; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hsp64091; iloi283942; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; 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; csa; cth; dsy; ecv; eli; ent; fps; har; hbu; kra; lbj; lip; llm; mae; mbb; mbn; mbu; mfa; mgi; mjl; mmq; mms; mpt; msi; nar; nis; nmc; oan; pap; pau; pic; pmb; pmc; pme; pmf; pmg; pnu; pvi; rci; rrs; rsh; sah; saj; sal; sbl; sbm; sdn; sen; sfv; sha; shn; smd; spu; sru; ssa; stp; sun; swi; swo; syr; syx; tet; tpt; vco; vei; vok; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:
Comments: