Standard Compound Records

Database Entry: cq_00463

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:LL-2,6-Diaminoheptanedioate;LL-2,6-Diaminopimelate;LL-2,6-Diaminopimelic acid
Synonyms:LL-2,6-Diaminoheptanedioate;LL-2,6-Diaminopimelate;LL-2,6-Diaminopimelic acid;C00666;(2S,6S)-2,6-diaminopimelic acid;(2S,6S)-2,6-diaminoheptanedioic acid;HMDB01370;
Molecular Weight:190.19706
Formula:C7H14N2O4
CAS:
Isomeric SMILES:C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
Canonical SMILES:C(CC(C(=O)O)N)CC(C(=O)O)N
InChI:InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:13.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-4.12 [Predicted by ALOGPS]; -5.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00666
PubChem SID:3935
PubChem CID:439283
ChemIDplus:
CHEBI:16026
HMDB:|HMDB01370|
PDB Component ID:
MetaCyc ID:|LL-DIAMINOPIMELATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00337 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01370||

HMDB_EXPERIMENTAL_HSQC: HMDB01370||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3261221,24,19,134455.8N_AN_AN_A
2C421926,17,1566175.0N_AN_AN_A
3C2241126,23,9,102233.3N_AN_AN_A
4N19826,3,488N_AN_AN_AN_A
5O17721,11010N_AN_AN_AN_A
6O156211110N_AN_AN_AN_A
7C2231024,25,7,81118.2N_AN_AN_A
8C2251123,27,11,123233.3N_AN_AN_A
9C3271225,22,20,145455.8N_AN_AN_A
10C422927,18,1676175.0N_AN_AN_A
11N20827,5,698N_AN_AN_AN_A
12O18722,21210N_AN_AN_AN_A
13O166221310N_AN_AN_AN_A
14H13526N_AN_A3.49N_AN_AN_A
15H9424N_AN_A1.78N_AN_AN_A
16H10424N_AN_A1.78N_AN_AN_A
17H7323N_AN_A1.29N_AN_AN_A
18H8323N_AN_A1.29N_AN_AN_A
19H11425N_AN_A1.78N_AN_AN_A
20H12425N_AN_A1.78N_AN_AN_A
21H14527N_AN_A3.49N_AN_AN_A
22H3219N_AN_A8.81N_AN_AN_A
23H4219N_AN_A8.81N_AN_AN_A
24H1117N_AN_A12.35N_AN_AN_A
25H5220N_AN_A8.81N_AN_AN_A
26H6220N_AN_A8.81N_AN_AN_A
27H2118N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01370||

C12N14 Mass data:190.095356948
C13N14 Mass data:197.118840813
C12N15 Mass data:192.089426735
C13N15 Mass data:199.112910599

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cpa; cpe; cpj; cpn; cps; cpt; cta; cte; ctr; cvi; daga; dar; dbmo; ddi; deh; det; dps; dtni; dvu; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehvu; elco; eles; emtr; eosa; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hpj; hpy; ilo; ac; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mja; mka; mle; mlo; mmp; mpa; msu; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nwi; oih; pab; pac; pae; pai; par; pcu; pfl; pfu; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rpa; rpr; so; rsp; rty; sac; sai; sam; sar; sas; sau; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spn; spr; spt; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tde; tel; tfu; tko; tma; tte; tvo; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; pm; yps; zmo; hsa; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dvl; ech; eci; ecp; espu; fal; fra; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; lac; lsa; lsl; lwe; mag; maq; mav; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; plt; pmi; pna; pol; ppd; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rso; rxy; saa; sab; sal; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; sru; ssn; sus; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypm; 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; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; 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; hpyl85963; hsp64091; iloi283942; laci272621; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; meta; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; 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; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; styp99287; tcru317025; tden292415; tden326298; telo197221; tmar2336; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afw; amt; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dfru; dno; drm; dsy; ecv; eli; ent; fjo; fno; fps; gur; har; hip; hiq; kra; lbj; lip; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; oan; ots; pap; pau; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rsh; rsq; sah; saj; sao; sbl; sbm; sen; sfv; slo; smd; spc; ssa; stp; sun; swi; syr; syx; tme; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:Fridge C UW Box 1 G7
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_00472||cq_11529|
Comments: