Standard Compound Records

Database Entry: cq_00288

2D-Structure

3D-Structure

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Basic Information

Name:L-Isoleucine;2-Amino-3-methylvaleric acid
Synonyms:L-Isoleucine;2-Amino-3-methylvaleric acid;(2S,3S)-2-Amino-3-methylpentanoic acid;(2S,3S)-alpha-Amino-beta-merthyl-n-valeric acid;(2S,3S)-alpha-Amino-beta-merthylvaleric acid;(2S,3S)-alpha-Amino-beta-methyl-n-valeric acid;(S)-Isoleucine;(S,S)-Isoleucine;(S-(R*,R*))-2-Amino-3-methylpentanoic acid;2-Amino-3-methylpentanoic acid;2-Amino-3-methylpentanoic acid, (S-(R*,R*))-;2S,3S-Isoleucine;7004-09-3;73-32-5;Acetic acid, amino(1-methylpropyl)-, (R*,R*)-;Acetic acid, amino-sec-butyl-;CCRIS 5229;EINECS 200-798-2;ISOLEUCINE, L-;Isoleucina [Spanish];Isoleucine;Isoleucine (VAN);Isoleucine [USAN:INN];Isoleucinum [Latin];L-Norvaline, 3-methyl-, erythro-;NSC 46708;Norvaline, 3-methyl-;Pentanoic acid, 2-amino-3-methyl-;Pentanoic acid, 2-amino-3-methyl-, (S-(R*,R))-;Valeric acid, 2-amino-3-methyl-;alpha-Amino-beta-methylvaleric acid;erythro-L-Isoleucine;(2S,3R)-2-amino-3-methyl-pentanoic acid;HMDB00172;;(2S,3S)-2-Amino-3-methylpentanoate;(2S,3S)-2-amino-3-methyl-Pentanoate;(2S,3S)-2-amino-3-methyl-Pentanoic acid;(2S,3S)-a-Amino-b-methyl-n-valerate;(2S,3S)-a-Amino-b-methyl-n-valeric acid;(2S,3S)-a-Amino-b-methylvalerate;(2S,3S)-a-Amino-b-methylvaleric acid;(2S,3S)-alph-Amino-beta-methylvalerate;(2S,3S)-alph-Amino-beta-methylvaleric acid;(2S,3S)-alpha-Amino-beta-merthyl-n-valerate;(2S,3S)-alpha-Amino-beta-merthylvalerate;(2S,3S)-alpha-Amino-beta-methyl-n-valerate;(2S,3S)-alpha-Amino-beta-methylvalerate;(2S,3S)-alpha-Amino-beta-methylvaleric acid;2-Amino-3-methylpentanoate;2-Amino-3-methylvalerate;Ile;L-(+)-Isoleucine;L-Ile;[S-(R*,R*)]-2-Amino-3-methylpentanoate;[S-(R*,R*)]-2-Amino-3-methylpentanoic acid;iso-leucine;2-amino-3-methyl-pentanoic acid
Molecular Weight:131.17292
Formula:C6H13NO2
CAS:7004-09-3;73-32-5
Isomeric SMILES:CC[C@H](C)[C@@H](C(=O)O)N
Canonical SMILES:CCC(C)C(C(=O)O)N
InChI:InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
Experimental Water Solubility:34.4 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 35 mg/mL [HMP experimental]
Predicted Water Solubility:118 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.70 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.72 [Predicted by ALOGPS]; -1.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00407
PubChem SID:149247
PubChem CID:6306
ChemIDplus:000073325
CHEBI:17191
HMDB:|HMDB00172|
PDB Component ID:|ILE|
MetaCyc ID:|ILE|
UM-BBD ID:
BMRB ID:|L_isoleucine|

NMR related

MMCD Experimental_NMR: expnmr_00080 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00172||

HMDB_EXPERIMENTAL_CNMR: HMDB00172||

HMDB_EXPERIMENTAL_HSQC: HMDB00172||

HMDB_PREDICTED_HNMR: HMDB00172 ||

HMDB_PREDICTED_CNMR: HMDB00172 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3211522,17,16,125559.163.551N_A58.6
2C3221621,20,19,134438.736.131N_A35.5
3C4171121,15,1466175.0185.921N_A173.1
4N161021,2,377N_A36.345N_AN_A
5C2201422,18,10,113325.123.929N_A24.2
6C1191322,7,8,92215.015.862N_A14.2
7O15917,188N_AN_AN_AN_A
8O1481798N_AN_AN_AN_A
9C1181220,4,5,61111.312.017N_A10.8
10H12621N_AN_A3.484.034N_AN_A
11H13722N_AN_A2.213.011N_AN_A
12H10520N_AN_A1.291.667N_AN_A
13H11520N_AN_A1.292.810N_AN_A
14H7419N_AN_A1.062.409N_AN_A
15H8419N_AN_A1.061.159N_AN_A
16H9419N_AN_A1.062.405N_AN_A
17H4318N_AN_A0.962.143N_AN_A
18H5318N_AN_A0.962.280N_AN_A
19H6318N_AN_A0.961.870N_AN_A
20H2216N_AN_A8.811.560N_AN_A
21H3216N_AN_A8.810.980N_AN_A
22H1115N_AN_A12.356.466N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00172||

C12N14 Mass data:131.094628667
C13N14 Mass data:137.114757694
C12N15 Mass data:132.09166356
C13N15 Mass data:138.111792587

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; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; egma; e; ra; ehan; ehi; ehvu; elco; eles; 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; m; a; 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; rsp; r; y; 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; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; uur; vch; v; i; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; abo; ace; ade; aeh; aha; aph; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cpr; crp; csa; cya; cyb; dde; dge; dre; dsy; ech; eci; ecp; ecsv; egra; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mbu; mcp; mes; mhu; mja; mkm; mmc; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pen; pin; plt; pmi; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rty; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; spd; sph; spi; spj; spk; sru; ssn; swo; syd; sye; syf; syg; tbd; tbr; tcx; tdn; ter; vfi; xla; xtr; ypa; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; 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; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; 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; aav; aba; afm; ajs; amt; ani; aor; apl; art; asa; asu; bad; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbe; cbf; cbh; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; cph; cth; dno; dpkn; drm; dvl; ecv; eli; fjo; fps; ftn; ftw; gga; gtn; gur; har; hbu; hha; hip; hiq; kpn; kra; lbj; lbl; lbr; lbu; lca; lga; lip; llc; llm; lme; mae; maq; mbb; mbn; mem; mfa; mgi; mgm; mjl; mmq; mmr; mms; mmw; mmz; mpt; msi; mul; mvn; nis; nmc; ooe; ots; pap; pau; pde; pic; pmb; pmc; pme; pmf; pmg; pna; pnu; ppe; ppf; prw; rci; rma; rsh; rxy; sae; sbl; sbm; sen; sfu; sfv; shn; sit; slo; spc; spf; spu; ssa; ste; stp; sun; sus; swi; syr; syx; tan; vco; vei; vok; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_13864||cq_10687||cq_03616|
Comments: