Standard Compound Records

Database Entry: cq_00039

2D-Structure

3D-Structure

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Basic Information

Name:L-Arginine;(S)-2-Amino-5-guanidinovaleric acid
Synonyms:L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;(L)-Arginine;(S)-2-Amino-5-((aminoiminomethyl)amino)pentanoic acid;1-Amino-4-guanidovaleric acid;142-49-4;4-04-00-02648 (Beilstein Handbook Reference);7004-12-8;74-79-3;AI3-24165;ARGININE, L-;Arginina [INN-Spanish];Arginine;Arginine (VAN);Arginine [USAN:INN];Argininum [INN-Latin];BRN 1725413;CCRIS 3609;EINECS 200-811-1;HSDB 1429;L-(+)-Arginine;L-Norvaline, 5-((aminoiminomethyl)amino)-;L-Ornithine, N5-(aminoiminomethyl)-;L-alpha-Amino-delta-guanidinovaleric acid;NSC 206269;Pentanoic acid, 2-amino-5-((aminoiminomethyl)amino)-, (S)-;(2S)-2-amino-5-guanidino-pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid
Molecular Weight:174.20096
Formula:C6H14N4O2
CAS:142-49-4;7004-12-8;74-79-3
Isomeric SMILES:C(C[C@@H](C(=O)O)N)CN=C(N)N
Canonical SMILES:C(CC(C(=O)O)N)CN=C(N)N
InChI:InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
Experimental Water Solubility:1.82E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:7.60 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-4.20 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-3.87 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00062
PubChem SID:149262
PubChem CID:6322
ChemIDplus:000074793
CHEBI:16467
HMDB:
PDB Component ID:|ARG|
MetaCyc ID:|ARG|
UM-BBD ID:
BMRB ID:|L_arginine;L_arginine|

NMR related

MMCD Experimental_NMR: expnmr_00068 || expnmr_00724 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2251724,26,12,132231.233.398N_AN_A
2C2241625,23,10,111125.528.346N_AN_A
3C3261825,21,20,144455.557.009N_AN_A
4C2231524,17,8,93350.044.504N_AN_A
5C4211326,15,1655175.0191.390N_AN_A
6N201226,6,777N_A84.908N_AN_A
7N171023,221010N_A185.718N_AN_A
8O158211111N_AN_AN_AN_A
9O16921,11211N_AN_AN_AN_A
10C4221417,18,1966163.0159.144N_AN_A
11N181122,2,388N_A76.396N_AN_A
12N191122,4,598N_A34.307N_AN_A
13H12625N_AN_A1.782.776N_AN_A
14H13625N_AN_A1.782.292N_AN_A
15H10524N_AN_A1.332.600N_AN_A
16H11524N_AN_A1.333.302N_AN_A
17H14726N_AN_A3.494.170N_AN_A
18H8423N_AN_A1.333.526N_AN_A
19H9423N_AN_A1.334.506N_AN_A
20H6320N_AN_A8.811.523N_AN_A
21H7320N_AN_A8.812.189N_AN_A
22H1116N_AN_A12.356.390N_AN_A
23H2218N_AN_A6.636.490N_AN_A
24H3218N_AN_A6.632.841N_AN_A
25H4219N_AN_A6.633.360N_AN_A
26H5219N_AN_A6.631.210N_AN_A

Mass Spectra related

C12N14 Mass data:174.111675714
C13N14 Mass data:180.131804741
C12N15 Mass data:178.099815287
C13N15 Mass data:184.119944314

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; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; 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; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; egma; eg; a; ehan; ehi; ehvu; 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; m; y; mja; mka; mle; 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; r; p; rty; sac; sag; 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; ssc; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; t; h; tws; uur; vch; vfi; vpa; 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; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; egra; eli; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mhy; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; 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; rsp; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; twh; 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; acr; afm; afw; amt; ang; ani; aor; apl; asa; asu; bad; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gur; har; hbu; hip; hiq; kpn; kra; lbj; lbl; lbr; lbu; lca; lga; lip; llc; llm; lme; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mul; mvn; nis; nmc; oan; ooe; ots; 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; slo; smd; smr; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tan; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:|cq_00534||cq_01493|
Comments: