Standard Compound Records

Database Entry: cq_00012

2D-Structure

3D-Structure

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Basic Information

Name:AMP;Adenosine 5'-monophosphate;Adenylic acid;Adenylate;5'-AMP;5'-Adenylic acid;5'-Adenosine monophosphate;Adenosine 5'-phosphate
Synonyms:AMP;Adenosine 5'-monophosphate;Adenylic acid;Adenylate;5'-AMP;5'-Adenylic acid;5'-Adenosine monophosphate;Adenosine 5'-phosphate;162756-82-3;4-26-00-03615 (Beilstein Handbook Reference);47286-65-7;47287-97-8;53624-78-5;61-19-8;67583-85-1;A5MP;ADENOSINE 5'-PHOSPHATE;AMP (VAN);AMP (nucleotide);Adenosine 5'-(dihydrogen phosphate);Adenosine 5'-monophosphoric acid;Adenosine 5'-phosphoric acid;Adenosine monophosphate;Adenosine phosphate;Adenosine phosphate [USAN:BAN:INN];Adenosine, mono(dihydrogen phosphate) (ester);Adenosine-5-monophosphoric acid;Adenosini phosphas [INN-Latin];Adenovite;Adenylic acid (VAN);BRN 0054612;Cardiomone;EINECS 200-500-0;Ergadenylic acid;Fosfato de adenosina [INN-Spanish];HSDB 3281;Lycedan;Monophosphadenine;Muscle adenylic acid;Muskeladenosin-phosphorsaeure;Muskeladenylsaeure;My-B-Den;Myoston;NSC-20264;Phosaden;Phosphaden;Phosphate d'adenosine [INN-French];Phosphentaside;Vitamin B8;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid;HMDB00045;;5'-adenylate;Adenosine 5'-phosphorate;Adenosine-5'-monophosphorate;Adenosine-5'-monophosphoric acid;Adenosine-5-monophosphorate;Muscle adenylate;adenosine-monophosphate;adenosine-phosphate;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid
Molecular Weight:347.221221
Formula:C10H14N5O7P
CAS:162756-82-3;47286-65-7;47287-97-8;53624-78-5;61-19-8;67583-85-1
Isomeric SMILES:C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
Canonical SMILES:C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
InChI:InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Experimental Water Solubility:10 mg/mL at 20 oC [BEILSTEIN]; 801 mg/mL (sodium salt, HMP expt)
Predicted Water Solubility:3.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.12 [Predicted by ALOGPS]; -3.1 [Predicted by PubChem via XLOGP]; -1.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00020
PubChem SID:148970
PubChem CID:6083
ChemIDplus:000061198
CHEBI:16027
HMDB:|HMDB00045|
PDB Component ID:|AMP||A|
MetaCyc ID:|AMP|
UM-BBD ID:
BMRB ID:|AMP|

NMR related

MMCD Experimental_NMR: expnmr_00024 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00045||

HMDB_EXPERIMENTAL_HSQC: HMDB00045||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3272322,23,722152.5159.171N_AN_A
2C3282424,26,833140.5145.553N_AN_A
3C2322836,21,9,101162.370.310N_AN_A
4C4312729,30,2455119.5126.007N_AN_A
5C4292531,25,2288156.0160.500N_AN_A
6C4302631,23,2699150.0154.965N_AN_A
7C3363232,35,20,144481.495.595N_AN_A
8C3353136,34,17,136675.281.233N_AN_A
9C3343035,33,16,127773.485.438N_AN_A
10C3332934,26,20,11101090.5101.034N_AN_A
11N252129,5,61111N_A86.376N_AN_A
12N221827,291212N_A257.047N_AN_A
13N231927,301313N_A232.884N_AN_A
14N242028,311414N_A263.218N_AN_A
15N262228,30,331515N_A179.950N_AN_A
16O171435,21616N_AN_AN_AN_A
17O161334,11717N_AN_AN_AN_A
18O181537,31818N_AN_AN_AN_A
19O191537,41918N_AN_AN_AN_A
20O1512372018N_AN_AN_AN_A
21O201636,332222N_AN_AN_AN_A
22O211732,372121N_AN_AN_AN_A
23P373318,19,15,212323N_A0.940N_AN_A
24H9732N_AN_A4.0354.976N_AN_A
25H10732N_AN_A4.2854.731N_AN_A
26H141136N_AN_A3.915.342N_AN_A
27H131035N_AN_A3.655.046N_AN_A
28H12934N_AN_A3.665.178N_AN_A
29H11833N_AN_A6.037.215N_AN_A
30H7527N_AN_A8.169.910N_AN_A
31H8628N_AN_A8.689.154N_AN_A
32H5425N_AN_A6.515.550N_AN_A
33H6425N_AN_A6.516.329N_AN_A
34H2217N_AN_A4.810.605N_AN_A
35H1116N_AN_A4.817.030N_AN_A
36H3318N_AN_A2.04.083N_AN_A
37H4319N_AN_A2.03.653N_AN_A

Mass Spectra related

C12N14 Mass data:347.06308434
C13N14 Mass data:357.096632718
C12N15 Mass data:352.048258806
C13N15 Mass data:362.081807184

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; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; vo; 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; aha; ajs; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfa; cfe; cff; chu; cno; cpf; cph; cpr; 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; lip; 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; rpr; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; tvo; 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; 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; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gur; har; hbu; hip; hiq; kpn; kra; lbj; lbu; llm; lre; mbb; mbn; mem; mgi; mjl; mla; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; oan; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rpe; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_18861||cq_11964|
Comments: