Standard Compound Records

Database Entry: cq_00042

2D-Structure

3D-Structure

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Basic Information

Name:L-Serine;L-2-Amino-3-hydroxypropionic acid;L-3-Hydroxy-alanine
Synonyms:L-Serine;L-2-Amino-3-hydroxypropionic acid;L-3-Hydroxy-alanine;(S)-2-Amino-3-hydroxypropanoic acid;(S)-Serine;2-Amino-3-hydroxypropanoic acid;2-Amino-3-hydroxypropanoic acid, (S)-;2-Amino-3-hydroxypropionic acid;4-04-00-03118 (Beilstein Handbook Reference);56-45-1;6898-95-9;BRN 1721404;EINECS 200-274-3;HSDB 680;L-SERINE;NSC 118365;Propanoic acid, 2-amino-3-hydroxy-, (S)-;SER (IUPAC abbrev);Serina [Spanish];Serine;Serine (VAN);Serine [USAN:INN];Serine, L-;Serinum [Latin];alpha-Amino-beta-hydroxypropionic acid;beta-Hydroxyalanine;(2S)-2-amino-3-hydroxy-propanoic acid;HMDB00187;;(-)-Serine;(S)-2-Amino-3-hydroxypropanoate;(S)-2-amino-3-hydroxy-Propanoate;(S)-2-amino-3-hydroxy-Propanoic acid;(S)-a-Amino-b-hydroxypropionate;(S)-a-Amino-b-hydroxypropionic acid;(S)-alpha-Amino-beta-hydroxypropionate;(S)-alpha-Amino-beta-hydroxypropionic acid;(S)-b-Amino-3-hydroxypropionate;(S)-b-Amino-3-hydroxypropionic acid;2-Amino-3-hydroxypropanoate;3-hydroxy-L-Alanine;L-(-)-Serine;L-3-Hydroxy-2-aminopropionate;L-3-Hydroxy-2-aminopropionic acid;L-Ser;Ser;b-Hydroxy-L-alanine;beta-Hydroxy-L-alanine;2-amino-3-hydroxy-propanoic acid;S;(S)-(-)-serine;3-hydroxy-alanine;(2S)-2-azaniumyl-3-hydroxy-propanoate;(2S)-2-ammonio-3-hydroxy-propanoate
Molecular Weight:105.09258
Formula:C3H7NO3
CAS:56-45-1;6898-95-9
Isomeric SMILES:C([C@@H](C(=O)O)N)O
Canonical SMILES:C(C(C(=O)O)N)O
InChI:InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
Experimental Water Solubility:425.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:491 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.07 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-3.41 [Predicted by ALOGPS]; -4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00065
PubChem SID:148777
PubChem CID:5951
ChemIDplus:000056451
CHEBI:17115
HMDB:|HMDB00187|
PDB Component ID:|SER|
MetaCyc ID:|SER||D-SERINE|
UM-BBD ID:|c0933|
BMRB ID:|L_serine|

NMR related

MMCD Experimental_NMR: expnmr_00087 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00187||

HMDB_EXPERIMENTAL_HSQC: HMDB00187||

HMDB_PREDICTED_HNMR: HMDB00187 ||

HMDB_PREDICTED_CNMR: HMDB00187 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141212,13,11,72257.4N_AN_AN_A
2C4121014,9,833175.0N_AN_AN_A
3C2131114,10,5,61163.5N_AN_AN_A
4N11914,3,444N_AN_AN_AN_A
5O9712,166N_AN_AN_AN_A
6O861276N_AN_AN_AN_A
7O10813,255N_AN_AN_AN_A
8H7514N_AN_A3.58N_AN_AN_A
9H5413N_AN_A3.895N_AN_AN_A
10H6413N_AN_A4.145N_AN_AN_A
11H3311N_AN_A8.81N_AN_AN_A
12H4311N_AN_A8.81N_AN_AN_A
13H119N_AN_A12.35N_AN_AN_A
14H2210N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00187||

C12N14 Mass data:105.042593096
C13N14 Mass data:108.05265761
C12N15 Mass data:106.039627989
C13N15 Mass data:109.049692503

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; 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; 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; hy; 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; sp; 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; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; ws; 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; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dre; dsy; dvl; ech; eci; ecp; ecsv; egra; 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; 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; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; tws; 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; mgal233150; 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; bcer226900; bhal86665; bmel29459; bpse28450; btha57975; cvio243365; fnuc190304; gkau235909; lpla220668; msme246196; rsol305; saur158878; saur196620; sent209261; sent295319; sent90370; sepi176280; sfle198214; sthe264199; ypes187410; ypes632; ypse273123; 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; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gga; 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; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:|cq_00499||cq_00489|
Comments: