Standard Compound Records

Database Entry: cq_00051

2D-Structure

3D-Structure

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Basic Information

Name:L-Phenylalanine;(S)-alpha-Amino-beta-phenylpropionic acid
Synonyms:L-Phenylalanine;(S)-alpha-Amino-beta-phenylpropionic acid;(L)-Phenylalanine;(S)-2-Amino-3-phenylpropanoic acid;(S)-2-Amino-3-phenylpropionic acid;(S)-Phenylalanine;(S)-alpha-Amino-benzenepropanoic acid;(S)-alpha-Aminohydrocinnamic acid;10549-09-4;2-Amino-3-phenylpropionic acid, L-;3-Phenyl-L-alanine;3-Phenylalanine;3617-44-5;5297-02-9;63-91-2;673-06-3;67675-33-6;Alanine, 3-phenyl-;Alanine, phenyl-, L-;Antibiotic FN 1636;Benzenepropanoic acid, alpha-amino-, (S)-;CCRIS 6767;EINECS 200-568-1;FEMA No. 3585;Fenilalanina [Spanish];HSDB 1825;Hydrocinnamic acid, alpha-amino-;L-Alanine, 3-phenyl-;L-Alanine, phenyl-;L-Antibiotic FN 1636;L-PHENYLALININE;NSC 79477;Phenylalanine;Phenylalanine (VAN);Phenylalanine [USAN:INN:JAN];Phenylalanine, L-;Phenylalaninum [Latin];alpha-Amino-beta-phenylpropionic acid, L-;alpha-Aminohydrocinnamic acid, L-;beta-Phenyl-L-alanine;beta-Phenylalnine, (-)-;(2S)-2-amino-3-phenyl-propanoic acid;HMDB00159;;(-)-beta-Phenylalanine;(S)-(-)-Phenylalanine;(S)-2-Amino-3-phenylpropionate;(S)-2-amino-3-phenylpropanoate;(S)-alpha-Amino-benzenepropanoate;(S)-alpha-Amino-beta-phenylpropionate;(S)-alpha-Aminobenzenepropanoate;(S)-alpha-Aminobenzenepropanoic acid;(S)-alpha-Aminohydrocinnamate;L-2-Amino-3-phenylpropionate;L-2-Amino-3-phenylpropionic acid;Phe;Phenylalamine;alpha-Aminohydrocinnamate;alpha-Aminohydrocinnamic acid;beta-Phenyl-alpha-alanine;beta-Phenylalanine;phenyl-Alanine;2-amino-3-phenyl-propanoic acid
Molecular Weight:165.18914
Formula:C9H11NO2
CAS:10549-09-4;3617-44-5;5297-02-9;63-91-2;673-06-3;67675-33-6
Isomeric SMILES:C1=CC=C(C=C1)C[C@@H](C(=O)O)N
Canonical SMILES:C1=CC=C(C=C1)CC(C(=O)O)N
InChI:InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Experimental Water Solubility:26.9 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:4.29 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.38 [AVDEEF,A (1997)]
Predicted LogP(octanol-water):-1.35 [Predicted by ALOGPS]; -1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00079
PubChem SID:149037
PubChem CID:6140
ChemIDplus:000063912
CHEBI:17295
HMDB:|HMDB00159|
PDB Component ID:|PHE|
MetaCyc ID:|PHE|
UM-BBD ID:
BMRB ID:|L_phenylalanine|

NMR related

MMCD Experimental_NMR: expnmr_00085 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00159||

HMDB_EXPERIMENTAL_CNMR: HMDB00159||

HMDB_EXPERIMENTAL_HSQC: HMDB00159||

HMDB_PREDICTED_HNMR: HMDB00159 ||

HMDB_PREDICTED_CNMR: HMDB00159 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161217,18,411126.0133.687N_AN_A
2C3171316,19,522128.5135.799N_AN_A
3C3181316,20,632128.5135.126N_AN_A
4C3191417,21,744127.5136.285N_AN_A
5C3201418,21,854127.5138.250N_AN_A
6C2221621,23,9,106639.341.678N_AN_A
7C4211519,20,2277139.5145.725N_AN_A
8C3231722,15,14,118856.759.983N_AN_A
9C4151123,13,1299175.0185.520N_AN_A
10N141023,2,31010N_A34.172N_AN_A
11O13915,11111N_AN_AN_AN_A
12O128151211N_AN_AN_AN_A
13H9622N_AN_A2.9154.321N_AN_A
14H10622N_AN_A3.1653.858N_AN_A
15H11723N_AN_A3.884.554N_AN_A
16H4316N_AN_A7.268.481N_AN_A
17H5417N_AN_A7.248.574N_AN_A
18H6418N_AN_A7.248.539N_AN_A
19H7519N_AN_A7.158.505N_AN_A
20H8520N_AN_A7.158.694N_AN_A
21H2214N_AN_A8.811.518N_AN_A
22H3214N_AN_A8.810.972N_AN_A
23H1113N_AN_A12.356.514N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00159||

C12N14 Mass data:165.078978603
C13N14 Mass data:174.109172143
C12N15 Mass data:166.076013496
C13N15 Mass data:175.106207036

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; 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; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; eg; a; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gga; 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; hj; mhp; mhy; 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; pr; rso; rsp; 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; tbd; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; wh; 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; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfa; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; egma; eli; emte; esja; espu; fal; fra; ftf; fth; 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; mhj; mhu; 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; rpr; rru; rxy; saa; sab; 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; tbr; tcx; tdn; ter; tpe; twh; 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; acb; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gur; har; hbu; hip; hiq; kra; lbj; lbu; lip; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_01429||cq_01307|
Comments: