Standard Compound Records

Database Entry: cq_00369

2D-Structure

3D-Structure

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Basic Information

Name:D-Ornithine
Synonyms:D-Ornithine;348-66-3;EINECS 206-482-0;(2S)-2,5-diaminopentanoic acid;(2R)-2,5-diaminopentanoate;(2R)-2,5-diaminopentanoic acid;(R)-ornithine;ornithine;L-ornithine;2, 5-diaminovaleric acid;2, 5-diaminopentanoic acid;2, 5-diaminopentanoate;alpha,Delta-diaminovaleric acid;2,5-diaminovaleric acid;2,5-diaminopentanoic acid;2,5-diaminopentanoate
Molecular Weight:132.16098
Formula:C5H12N2O2
CAS:348-66-3;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-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:176 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.63 [Predicted by ALOGPS]; -3.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00515
PubChem SID:213263
PubChem CID:71082
ChemIDplus:000348663
CHEBI:16176
HMDB:|HMDB03374|
PDB Component ID:
MetaCyc ID:|CPD-217||L-ORNITHINE|
UM-BBD ID:
BMRB ID:|D_ornithine|

NMR related

MMCD Experimental_NMR: expnmr_00047 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3211617,20,16,124455.556.899N_A55.5
2C4171221,14,1355175.0188.349N_A175.3
3C2201521,19,10,112230.734.776N_A28.7
4O14917,188N_AN_AN_AN_A
5O1381798N_AN_AN_AN_A
6C2191420,18,8,91127.031.517N_A24.0
7C2181319,15,6,73341.746.982N_A40.3
8N151018,2,366N_A37.465N_AN_A
9N161121,4,577N_A30.269N_AN_A
10H12721N_AN_A3.494.254N_AN_A
11H10620N_AN_A1.782.814N_AN_A
12H11620N_AN_A1.782.577N_AN_A
13H1114N_AN_A12.356.443N_AN_A
14H8519N_AN_A1.553.257N_AN_A
15H9519N_AN_A1.551.872N_AN_A
16H6418N_AN_A2.653.734N_AN_A
17H7418N_AN_A2.653.711N_AN_A
18H2215N_AN_A2.00.923N_AN_A
19H3215N_AN_A2.00.321N_AN_A
20H4316N_AN_A8.810.964N_AN_A
21H5316N_AN_A8.812.566N_AN_A

Mass Spectra related

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:atc; atu; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; btk; bur; cac; ccr; cel; dar; dcbr; dcin; dmgr; dncr; dtni; dyli; eba; eca; gka; hsa; lin; lmf; lmo; lpf; lpn; lpp; map; mbo; mca; mlo; mmu; mtc; mtu; neu; noc; nwi; oih; par; pha; pub; reu; rno; rpa; ro; rsp; sac; sam; sar; sas; sau; sav; sep; ser; sha; sil; sme; ssp; sth; tbd; abo; ade; aeh; azo; bmf; bpm; bte; btl; bxe; cff; espu; gbe; ko; lsl; lwe; mes; nca; net; nmu; pat; pol; ptr; rde; reh; ret; rfr; rme; rru; rso; rxy; saa; sab; sao; sru; ssc; tcx; asp62977; avar240292; bsui204722; cbur227377; cjej192222; cjej195099; deth61435; erum254945; erum302405; iloi283942; lint189518; mlep1769; mthe187420; nmen491; nmen65699; pacn267747; saur158879; saur282458; saur282459; saur93062; sepi176279; spom246200; twhi203267; wsuc844; xfas183190; afer243159; aful2234; amar234826; anae240017; apha212042; babo262698; bant191218; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; caulo; cblo203907; cblo291272; cglu196627-1; cjei306537; cpel335992; daro159087; ddes207559; dpsy177439; ecan269484; echa205920; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpy; hpyl85963; hsp64091; human; laci272621; ljoh257314; lpne297245; lpne297246; mbar269797; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mmyc44101; mpen28227; mtbcdc; mtbrv; nequ228908; ngon242231; nmul323848; noce323261; npha348780; nsen222891; nwin323098; paer178306; parc259536; past100379; pcar338963; pfa; pmar74546; pmul747; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; sboy300268; sdys300267; selo1140; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; xaxo190486; xcam314565; afm; bay; bbt; bcy; bra; ccv; cfa; cha; csc; dsy; gga; har; hha; hne; jan; mbb; mfa; mms; mpt; pmb; pmc; pme; pmf; pmg; sit; tet; vok
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_00049||cq_01045|
Comments: