Standard Compound Records

Database Entry: cq_00130

2D-Structure

3D-Structure

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Basic Information

Name:L-Valine;2-Amino-3-methylbutyric acid
Synonyms:L-Valine;2-Amino-3-methylbutyric acid;(S)-2-Amino-3-methylbutanoic acid;(S)-2-Amino-3-methylbutyric acid;(S)-Valine;(S)-alpha-Amino-beta-methylbutyric acid;16872-32-5;2-Amino-3-methylbutanoic acid;2-Amino-3-methylbutanoic acid (VAN);2-Amino-3-methylbutanoic acid, (S)-;2-Amino-3-methylbutyric acid, (S)-;7004-03-7;72-18-4;Butanoic acid, 2-amino-3-methyl-;Butanoic acid, 2-amino-3-methyl-, (S)-;EINECS 200-773-6;L(+)-alpha-Aminoisovaleric acid;L-alpha-Amino-beta-methylbutyric acid;NSC 76038;VALINE, L-;Valina [Spanish];Valine;Valine (VAN);Valine [USAN:INN];Valinum [Latin];(2S)-2-amino-3-methyl-butanoic acid;HMDB00883;;(2S)-2-Amino-3-methylbutanoate;(2S)-2-Amino-3-methylbutanoic acid;(S)-2-Amino-3-methylbutanoate;(S)-2-Amino-3-methylbutyrate;(S)-2-amino-3-methyl-Butanoate;(S)-2-amino-3-methyl-Butanoic acid;(S)-a-Amino-b-methylbutyrate;(S)-a-Amino-b-methylbutyric acid;2-Amino-3-methylbutanoate;2-Amino-3-methylbutyrate;L-(+)-a-Aminoisovalerate;L-(+)-a-Aminoisovaleric acid;L-a-Amino-b-methylbutyrate;L-a-Amino-b-methylbutyric acid;(S)-(+)-valine;2-Aminoisovaleric acid;L-(+)-valine;L-2-Amino-3-methylbutyric acid;(2S)-2-azaniumyl-3-methyl-butanoate;(2S)-2-ammonio-3-methyl-butanoate
Molecular Weight:117.14634
Formula:C5H11NO2
CAS:16872-32-5;7004-03-7;72-18-4
Isomeric SMILES:CC(C)[C@@H](C(=O)O)N
Canonical SMILES:CC(C)C(C(=O)O)N
InChI:InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Experimental Water Solubility:58.5 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:206 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.26 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.28 [Predicted by ALOGPS]; -2.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00183
PubChem SID:149225
PubChem CID:6287
ChemIDplus:000072184
CHEBI:16414
HMDB:|HMDB00883|
PDB Component ID:|VAL|
MetaCyc ID:|VAL||CPD-3642|
UM-BBD ID:|c0932|
BMRB ID:|L_valine|

NMR related

MMCD Experimental_NMR: expnmr_00091 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00883||

HMDB_EXPERIMENTAL_CNMR: HMDB00883||

HMDB_EXPERIMENTAL_HSQC: HMDB00883||

HMDB_PREDICTED_HNMR: HMDB00883 ||

HMDB_PREDICTED_CNMR: HMDB00883 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3181119,15,14,104461.663.254N_A61.6
2C3191218,16,17,113332.935.113N_A30.2
3C415918,13,1255175.0184.522N_A175.3
4N14818,2,366N_A40.226N_AN_A
5C1161019,4,5,61117.514.471N_A17.9
6C1171319,7,8,92117.519.935N_AN_A
7O13715,177N_AN_AN_AN_A
8O1261587N_AN_AN_AN_A
9H10418N_AN_A3.484.460N_AN_A
10H11519N_AN_A2.392.371N_AN_A
11H4316N_AN_A1.01151.713N_AN_A
12H5316N_AN_A1.01152.498N_AN_A
13H6316N_AN_A1.01153.081N_AN_A
14H7317N_AN_A1.01152.072N_AN_A
15H8317N_AN_A1.01151.919N_AN_A
16H9317N_AN_A1.01153.092N_AN_A
17H2214N_AN_A8.810.533N_AN_A
18H3214N_AN_A8.811.946N_AN_A
19H1113N_AN_A12.356.481N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00883||

C12N14 Mass data:117.078978603
C13N14 Mass data:122.095752792
C12N15 Mass data:118.076013496
C13N15 Mass data:123.092787685

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; cpv; 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; eg; a; egra; 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; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; u; r; vch; vfi; 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; egma; 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; mhy; mkm; mmc; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pen; pin; plt; pmi; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rsp; 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; tcx; tdn; ter; uur; 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; acb; 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; cbo; 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; nse; ooe; ots; pap; pau; pcr; pde; pic; pmb; pmc; pme; pmf; pmg; pna; pnu; ppe; ppf; 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; tet; vco; vei; vok; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:|cq_03615|
Comments: