Standard Compound Records

Database Entry: cq_00049

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Ornithine;(S)-2,5-diaminovaleric acid;(S)-2,5-Diaminopentanoic acid;(S)-2,5-Diaminopentanoate
Synonyms:L-Ornithine;(S)-2,5-diaminovaleric acid;(S)-2,5-Diaminopentanoic acid;(S)-2,5-Diaminopentanoate;(S)-Ornithine;(S)-alpha,delta-Diaminovaleric acid;4-04-00-02644 (Beilstein Handbook Reference);70-26-8;7006-33-9;BRN 1722298;EINECS 200-731-7;L( )-Ornithine;L-Norvaline, 5-amino-;ORNITHINE, L-;Ornithine;Ornithine (VAN);Ornithine [INN];Ornithinum [Latin];Ornitina [Spanish];Pentanoic acid, 2,5-diamino-, (S)-;(2S)-2,5-diaminopentanoic acid;HMDB00214;;(+)-S-Ornithine;(S)-a,d-Diaminovalerate;(S)-a,d-Diaminovaleric acid;5-amino-L-Norvaline;L-(-)-Ornithine;2,5-diaminopentanoic acid
Molecular Weight:132.16098
Formula:C5H12N2O2
CAS:70-26-8;7006-33-9
Isomeric SMILES:C(C[C@@H](C(=O)O)N)CN
Canonical SMILES:C(CC(C(=O)O)N)CN
InChI:InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Experimental Water Solubility:620 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 176 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-4.22 [SANGSTER (1994)]
Predicted LogP(octanol-water):-3.63 [Predicted by ALOGPS]; -3.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00077
PubChem SID:149189
PubChem CID:6262
ChemIDplus:000070268
CHEBI:15729
HMDB:|HMDB00214|
PDB Component ID:|ORN|
MetaCyc ID:|L-ORNITHINE||CPD-217|
UM-BBD ID:
BMRB ID:|L_ornithine|

NMR related

MMCD Experimental_NMR: expnmr_00245 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00214||

HMDB_EXPERIMENTAL_CNMR: HMDB00214||

HMDB_EXPERIMENTAL_HSQC: HMDB00214||

HMDB_PREDICTED_HNMR: HMDB00214 ||

HMDB_PREDICTED_CNMR: HMDB00214 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3211617,20,16,124455.5N_AN_AN_A
2C4171221,14,1355175.0N_AN_AN_A
3C2201521,19,10,112230.7N_AN_AN_A
4N161121,4,577N_AN_AN_AN_A
5O14917,188N_AN_AN_AN_A
6O1381798N_AN_AN_AN_A
7C2191420,18,8,91127.0N_AN_AN_A
8C2181319,15,6,73341.7N_AN_AN_A
9N151018,2,366N_AN_AN_AN_A
10H12721N_AN_A3.49N_AN_AN_A
11H10620N_AN_A1.78N_AN_AN_A
12H11620N_AN_A1.78N_AN_AN_A
13H8519N_AN_A1.55N_AN_AN_A
14H9519N_AN_A1.55N_AN_AN_A
15H6418N_AN_A2.65N_AN_AN_A
16H7418N_AN_A2.65N_AN_AN_A
17H4316N_AN_A8.81N_AN_AN_A
18H5316N_AN_A8.81N_AN_AN_A
19H1114N_AN_A12.35N_AN_AN_A
20H2215N_AN_A2.0N_AN_AN_A
21H3215N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00214||

C12N14 Mass data:132.08987764
C13N14 Mass data:137.106651829
C12N15 Mass data:134.083947426
C13N15 Mass data:139.100721615

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; hvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mka; m; e; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; s; g; 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; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; uur; vch; vfi; v; a; 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; art; ayw; azo; baf; bam; bbk; bcc; bch; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cta; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; ehvu; emte; esja; espu; fal; fra; ftf; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mle; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sag; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; vpa; xla; xtr; ypa; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; bant191218; 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; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; pmul747; 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; acb; afm; afw; amt; ang; ani; aor; aph; apl; asa; asu; bad; bay; bbt; bci; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; cth; deb; dno; dpkn; drm; ecv; eli; ent; fno; fps; fth; ftn; ftw; gga; har; hbu; hiq; kpn; kra; lbj; lbl; lbr; lbu; lca; lga; lip; llc; llm; lme; lre; mae; mbb; mbn; mem; mgi; mjl; mla; mmq; mms; mmw; mpt; msi; mul; nis; nmc; nse; oan; ooe; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rci; rrs; rsh; rsq; sae; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tet; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00369||cq_01045|
Comments: