Standard Compound Records

Database Entry: cq_00763

2D-Structure

3D-Structure

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Basic Information

Name:O-Succinyl-L-homoserine
Synonyms:O-Succinyl-L-homoserine;1492-23-5;C01118;4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid;HMDB01418;;O-succinyl-homoserine;succinyl-homoserine
Molecular Weight:219.19192
Formula:C8H13NO6
CAS:1492-23-5
Isomeric SMILES:C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N
Canonical SMILES:C(COC(=O)CCC(=O)O)C(C(=O)O)N
InChI:InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:8.73 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.31 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01118
PubChem SID:4349
PubChem CID:439406
ChemIDplus:
CHEBI:16160
HMDB:|HMDB01418|
PDB Component ID:
MetaCyc ID:|O-SUCCINYL-L-HOMOSERINE|
UM-BBD ID:
BMRB ID:|O_succinyl_L_homoserine|

NMR related

MMCD Experimental_NMR: expnmr_00105 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4221719,26,1577173.0184.430N_AN_A
2O191422,241515N_AN_AN_AN_A
3C2262122,25,9,102229.230.489N_AN_A
4O1510221212N_AN_AN_AN_A
5C2241919,27,5,64459.568.563N_AN_A
6C2252026,21,7,81131.728.644N_AN_A
7C2272224,28,11,123334.833.762N_AN_A
8C4211625,17,1466177.5185.097N_AN_A
9C3282327,23,20,135552.053.828N_AN_A
10O171221,11010N_AN_AN_AN_A
11O149211110N_AN_AN_AN_A
12C4231828,18,1688175.0190.573N_AN_A
13N201528,3,499N_A34.009N_AN_A
14O181323,21313N_AN_AN_AN_A
15O1611231413N_AN_AN_AN_A
16H9626N_AN_A2.523.534N_AN_A
17H10626N_AN_A2.524.040N_AN_A
18H5424N_AN_A4.085.936N_AN_A
19H6424N_AN_A4.085.190N_AN_A
20H7525N_AN_A2.624.182N_AN_A
21H8525N_AN_A2.623.554N_AN_A
22H11727N_AN_A2.063.193N_AN_A
23H12727N_AN_A2.062.953N_AN_A
24H13828N_AN_A3.494.252N_AN_A
25H1117N_AN_A12.356.455N_AN_A
26H3320N_AN_A8.811.292N_AN_A
27H4320N_AN_A8.811.604N_AN_A
28H2218N_AN_A12.356.487N_AN_A

Mass Spectra related

C12N14 Mass data:219.074287155
C13N14 Mass data:227.101125857
C12N15 Mass data:220.071322048
C13N15 Mass data:228.098160751

Miscellanea

Order_Status:DONE
Organism:ago; ape; atc; ath; atu; ava; baa; ban; bar; bat; bca; bce; bcl; bcz; bfl; bfs; bha; bja; bld; bli; blo; bmb; bme; bms; bsu; bth; btk; bur; cac; cal; cef; cgb; cgl; cje; cjk; cjr; cme; cne; cpe; cps; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddpo; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dsp; dtni; dyli; eath; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehi; ehvu; eles; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; gka; hal; hhe; hin; hit; hma; hpj; hpy; lac; lic; lil; lin; lla; lmo; lpl; lxx; map; mba; mbo; mca; mle; mpa; msu; mtc; mtu; nfa; nma; nme; noc; nph; nw; oih; pab; pai; par; pfo; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; pto; rba; reu; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spn; spo; spr; spt; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syw; tac; tbd; tfu; tko; tma; tte; tvo; vc; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; hsa; aau; aav; aba; ade; aeh; aha; ajs; art; bam; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; cch; cno; cph; csa; dge; dspd; eci; ecp; ecsv; emte; espu; fal; fra; hac; hha; hne; hpa; hso; jan; ko; lma; lsl; maq; mes; mfa; mgm; mkm; mmc; mmr; msm; mta; mva; nar; nca; net; nha; nmu; nwi; osa; pat; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; sab; sal; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; spz; ssn; sus; syd; sye; syf; syg; tcx; vch; xla; xtr; ypa; ypn; afer243159; amar234826; anae240017; asp62977; avar240292; baph198804; bflo203907; bmel359391; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; daro159087; ddes207559; dpsy177439; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; human; iloi283942; laci272621; ljoh257314; lpne297245; lpne297246; mgen2097; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmul323848; noce323261; nwin323098; pacn267747; paer178306; parc259536; pcar338963; pfa; pmar74546; reut264198; rfel315456; rpro782; rsph272943; saga211110; saur158879; saur282458; saur282459; sboy300268; sdys300267; selo1140; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; xaxo190486; xcam314565; acr; afm; afw; amt; ani; aor; apl; asu; bay; bcy; bov; bra; bvi; cba; cbe; cbf; cbh; cbo; cdf; cjj; ckl; cth; dsy; ecv; ent; fjo; gur; kra; lbj; lbu; llm; lre; mbb; mgi; mjl; mmw; mse; oan; pcl; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; sru; ssa; stp; swi; syr; syx; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_03213|
Comments: