Standard Compound Records

Database Entry: cq_00682

2D-Structure

3D-Structure

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Basic Information

Name:O-Phospho-L-serine;L-O-Phosphoserine;3-Phosphoserine
Synonyms:O-Phospho-L-serine;L-O-Phosphoserine;3-Phosphoserine;(+)-L-Serine dihydrogen phosphate (ester);407-41-0;Dexfosfoserine;Dexfosfoserine [INN];EINECS 206-986-0;Fosforina;O-Phosphoserine;Phosphatidalserine;Phosphoserine;(2S)-2-amino-3-phosphonooxy-propanoic acid;HMDB00272;;3-O-Phosphoserine;L-3-Phosphoserine;L-O-Serine phosphate;L-Phosphoserine;L-Serine dihydrogen phosphate (ester);L-Serine phosphate;L-Serinephosphorate;L-Serinephosphoric acid;L-Seryl phosphate
Molecular Weight:185.072481
Formula:C3H8NO6P
CAS:407-41-0
Isomeric SMILES:C([C@@H](C(=O)O)N)OP(=O)(O)O
Canonical SMILES:C(C(C(=O)O)N)OP(=O)(O)O
InChI:InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
Experimental Water Solubility:71 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 20.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.31 [Predicted by ALOGPS]; -5.2 [Predicted by PubChem via XLOGP]; -4.54 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01005
PubChem SID:210983
PubChem CID:68841
ChemIDplus:000407410
CHEBI:15811
HMDB:|HMDB00272||HMDB01721|
PDB Component ID:|SEP|
MetaCyc ID:|3-P-SERINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00317 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00272||

HMDB_EXPERIMENTAL_HSQC: HMDB00272|| HMDB01721||

HMDB_PREDICTED_HNMR: HMDB00272 ||

HMDB_PREDICTED_CNMR: HMDB00272 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P191514,12,13,101111N_AN_AN_AN_A
2O141019,171010N_AN_AN_AN_A
3O12919,277N_AN_AN_AN_A
4O13919,387N_AN_AN_AN_A
5O1071997N_AN_AN_AN_A
6C2171314,18,6,71168.1N_AN_AN_A
7C3181417,16,15,82254.8N_AN_AN_A
8C4161218,11,933175.0N_AN_AN_A
9N151118,4,544N_AN_AN_AN_A
10O11816,155N_AN_AN_AN_A
11O961665N_AN_AN_AN_A
12H6417N_AN_A4.395N_AN_AN_A
13H7417N_AN_A4.645N_AN_AN_A
14H8518N_AN_A3.58N_AN_AN_A
15H2212N_AN_A2.0N_AN_AN_A
16H3213N_AN_A2.0N_AN_AN_A
17H4315N_AN_A8.81N_AN_AN_A
18H5315N_AN_A8.81N_AN_AN_A
19H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00272|| HMDB01721||

C12N14 Mass data:185.008923505
C13N14 Mass data:188.018988018
C12N15 Mass data:186.005958398
C13N15 Mass data:189.016022911

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cme; cne; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dre; dsba; dsmi; dspd; dtni; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; pab; pac; pae; pai; par; pfl; pfu; pgi; pha; pho; plu; pmu; ppr; ppu; psb; psp; pst; pto; rba; reu; rno; rpa; rso; sag; sak; san; sce; sco; sec; sfl; sfx; sil; sma; sme; smu; son; spo; spr; spt; stc; stl; stm; stt; sty; tac; tbd; tfu; tko; tte; tvo; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; bxe; cch; cff; chu; cpf; cph; cpr; csa; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; lsl; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mkm; mmc; mmr; msm; mst; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; plt; pna; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rsp; sal; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; sru; ssn; tcx; tdn; xla; ypa; ypn; afer243159; aful2234; amar234826; anae240017; asp62977; avar240292; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; deth61435; dpsy177439; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; mbar269797; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pfa; pmar74546; rcon781; reut264198; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; acr; afm; afw; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; ccv; cdf; cfa; cha; cjd; cjj; cmi; cth; dno; dsy; ecv; eli; ent; fjo; fps; ftw; gga; har; hip; hiq; kra; llm; mae; mbb; mgi; mhu; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; oan; pap; pau; pla; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sbl; sbm; sen; sfv; shn; slo; smd; spc; spu; ssa; sun; swi; swo; tet; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_01561|
Comments: