Standard Compound Records

Database Entry: cq_00001

2D-Structure

3D-Structure

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Basic Information

Name:ATP;Adenosine 5'-triphosphate
Synonyms:ATP;Adenosine 5'-triphosphate;10168-83-9;16488-07-6;5'-Atp;51569-41-6;56-65-5;71800-44-7;84412-18-0;9-beta-D-Arabinofuranosyladenine 5'-triphosphate;ADENOSINE-5'-PHOSPHATE;ATP (nucleotide);Adenosine 5'-(tetrahydrogen triphosphate);Adenosine 5'-triphosphoric acid;Adenosine triphosphate;Adenosine, 5'-(tetrahydrogen triphosphate);Adenosintriphosphorsaeure;Adenylpyrophosphoric acid;Adephos;Adetol;Ado-5'-P-P-P;Adynol;Ara-ATP;Atipi;Atriphos;EINECS 200-283-2;Glucobasin;Myotriphos;Striadyne;Triadenyl;Triphosaden;Triphosphaden;Triphosphoric acid adenosine ester;[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid;[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid;HMDB00538;;5'-(tetrahydrogen triphosphate) Adenosine;Adenosine 5'-triphosphorate;Adenosine triphosphic acid;Adenylpyrophosphorate;Cardenosine;Fosfobion;Phosphobion
Molecular Weight:507.181023
Formula:C10H16N5O13P3
CAS:10168-83-9;16488-07-6;51569-41-6;56-65-5;71800-44-7;84412-18-0
Isomeric SMILES:C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES:C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI:InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Experimental Water Solubility:1000.0 mg/mL [MERCK INDEX [1996)]; 862 mg/mL (Magnesium salt, HMP experimental]
Predicted Water Solubility:4.52 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.83 [Predicted by ALOGPS]; -5.5 [Predicted by PubChem via XLOGP]; -3.61 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00002
PubChem SID:148785
PubChem CID:5957
ChemIDplus:000056655
CHEBI:15422
HMDB:|HMDB00538|
PDB Component ID:|ATP|
MetaCyc ID:|ATP|
UM-BBD ID:
BMRB ID:|ATP|

NMR related

MMCD Experimental_NMR: expnmr_00027 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00538||

HMDB_EXPERIMENTAL_CNMR: HMDB00538||

HMDB_EXPERIMENTAL_HSQC: HMDB00538||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3353130,31,922152.5161.111N_AN_A
2C3363232,34,1033140.5151.745N_AN_A
3C2403644,27,11,121162.169.884N_AN_A
4C4393537,38,3255119.5125.227N_AN_A
5C4373339,33,3088156.0159.904N_AN_A
6C4383439,31,3499150.0156.004N_AN_A
7C3444040,43,26,164481.191.104N_AN_A
8C3433944,42,21,156675.281.832N_AN_A
9C3423843,41,20,147773.486.887N_AN_A
10C3413742,34,26,13101090.5100.977N_AN_A
11N332937,7,81111N_A87.763N_AN_A
12N302635,371212N_A260.083N_AN_A
13N312735,381313N_A235.857N_AN_A
14N322836,391414N_A241.092N_AN_A
15N343036,38,411515N_A186.774N_AN_A
16O211843,21616N_AN_AN_AN_A
17O201742,11717N_AN_AN_AN_A
18O221945,31818N_AN_AN_AN_A
19O231945,41918N_AN_AN_AN_A
20O242046,52121N_AN_AN_AN_A
21O252147,62323N_AN_AN_AN_A
22O1714452018N_AN_AN_AN_A
23O1815462221N_AN_AN_AN_A
24O1916472423N_AN_AN_AN_A
25O262244,412626N_AN_AN_AN_A
26O272340,462525N_AN_AN_AN_A
27O282445,472727N_AN_AN_AN_A
28O292546,472828N_AN_AN_AN_A
29P454122,23,17,282929N_A0.490N_AN_A
30P464224,18,27,293030N_A-2.175N_AN_A
31P474325,19,28,293131N_A-8.625N_AN_A
32H11940N_AN_A4.0355.136N_AN_A
33H12940N_AN_A4.2854.128N_AN_A
34H161344N_AN_A3.915.324N_AN_A
35H151243N_AN_A3.654.822N_AN_A
36H141142N_AN_A3.665.284N_AN_A
37H131041N_AN_A6.037.327N_AN_A
38H9735N_AN_A8.169.971N_AN_A
39H10836N_AN_A8.689.767N_AN_A
40H7633N_AN_A6.515.682N_AN_A
41H8633N_AN_A6.516.136N_AN_A
42H2221N_AN_A4.810.482N_AN_A
43H1120N_AN_A4.814.827N_AN_A
44H3322N_AN_A2.04.669N_AN_A
45H4323N_AN_A2.07.030N_AN_A
46H5424N_AN_A2.08.837N_AN_A
47H6525N_AN_A2.07.467N_AN_A

Mass Spectra related

C12N14 Mass data:506.995745157
C13N14 Mass data:517.029293535
C12N15 Mass data:511.980919623
C13N15 Mass data:522.014468001

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; bta; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cfa; 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; egma; 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; fl; mga; mge; mhj; 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; fe; rno; rpa; rpr; 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; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; te; tth; ttj; tvo; twh; 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; afm; aha; ajs; ani; aor; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; eli; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lip; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mfl; mgm; 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; rfe; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sfv; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tan; tcx; tdn; ter; tpe; tte; xla; xom; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; 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; ecan269484; echa205920; 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; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; 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; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acb; acr; afw; amt; ang; 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; kla; kra; lbj; lbr; lbu; lca; llc; llm; lme; lre; mae; mbb; mbn; mcc; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; ooe; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; slo; smd; smr; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tet; tme; tpt; vco; vei; vok; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: