Standard Compound Records

Database Entry: cq_00166

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Acetyl phosphate
Synonyms:Acetyl phosphate;590-54-5;Acetic acid, monoanhydride with phosphoric acid;acetoxyphosphonic acid;acetyloxyphosphonic acid;Acetylphosphate;Acetylphosphic acid;acetyl-P
Molecular Weight:140.031861
Formula:C2H5O5P
CAS:590-54-5;19926-71-7;590-54-5
Isomeric SMILES:CC(=O)OP(=O)(O)O
Canonical SMILES:CC(=O)OP(=O)(O)O
InChI:InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)
Experimental Water Solubility:
Predicted Water Solubility:18.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.92 [Predicted by ALOGPS]; -1.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00227
PubChem SID:700564
PubChem CID:186
ChemIDplus:000590545
CHEBI:15350
HMDB:|HMDB01494|
PDB Component ID:|UVW|
MetaCyc ID:|ACETYL-P|
UM-BBD ID:|c0049|
BMRB ID:|Acetyl_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00263 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01494||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P13910,8,9,788N_AN_AN_AN_A
2O10613,1177N_AN_AN_AN_A
3O8513,144N_AN_AN_AN_A
4O9513,254N_AN_AN_AN_A
5O741364N_AN_AN_AN_A
6C411710,12,622176.0N_AN_AN_A
7C112811,3,4,51122.0N_AN_AN_A
8O631133N_AN_AN_AN_A
9H3212N_AN_A2.08N_AN_AN_A
10H4212N_AN_A2.08N_AN_AN_A
11H5212N_AN_A2.08N_AN_AN_A
12H118N_AN_A2.0N_AN_AN_A
13H219N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:139.987459781
C13N14 Mass data:141.994169457
C12N15 Mass data:139.987459781
C13N15 Mass data:141.994169457

Miscellanea

Order_Status:DONE
Organism:aci; afu; ana; ape; ava; baa; bab; ban; bar; bas; bat; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cac; cbu; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dcin; dcnb; ddpo; det; dfru; dme; dncr; ps; dra; dtan; dtni; dvu; eath; eba; eca; ecc; ece; ecj; eco; ecs; efa; egma; egra; ehi; eles; emtr; eppa; estu; fnu; ftu; gka; gsu; gvi; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mlo; mma; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pae; pai; par; pcu; pfl; pfu; pgi; plu; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rpa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; uur; vch; vfi; vpa; vvu; vvy; wbr; xcb; xoo; ype; ypk; ypm; yps; aav; ade; aeh; aha; ajs; art; ayw; azo; baf; bam; bcc; bch; bci; bcn; bfr; bmf; bpm; bte; btl; bxe; cff; cme; cno; cpf; cpr; cya; cyb; dde; deh; dge; dps; dvl; eci; ecp; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gme; hac; hch; hha; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mcp; mes; mfa; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pho; plt; pna; pol; ppd; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sal; sao; sat; sbo; sdy; sfr; sfu; sgl; she; shm; shn; sit; spd; sph; spi; spj; spk; sru; ssn; sus; syd; syf; syg; tbd; tcr; tdn; xac; xcc; xcv; xla; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; past100379; pcar338963; pfa; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; aba; acb; acr; afm; afw; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; csa; cth; dno; dpkn; dsy; ecv; ent; fjo; ftn; ftw; gga; gur; har; hip; hiq; kra; lbj; lbu; lip; llm; lre; mbb; mgi; mhu; mjl; nmc; oan; pap; pau; pin; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; rci; rrs; rsh; rsq; rxy; sah; saj; saz; sbl; sde; sdn; sen; sfv; shw; slo; smd; spf; spu; ssa; stp; sun; swi; swo; sye; syr; syx; tan; tpt; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: