Standard Compound Records

Database Entry: cq_00036

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:CMP;Cytidine-5'-monophosphate;Cytidylic acid
Synonyms:CMP;Cytidine-5'-monophosphate;Cytidylic acid;162756-87-8;1beta-Ribofuranosylcytosine 5'-phosphate, d-;293738-08-6;4-25-00-03673 (Beilstein Handbook Reference);5'-CMP;5'-CYTIDYLIC ACID;55679-92-0;63-37-6;BRN 0046982;CMP (nucleotide);Cytidine 3'-(dihydrogen phosphate);Cytidine 5'-(dihydrogenphosphate);Cytidine 5'-monophosphate;Cytidine 5'-monophosphoric acid;Cytidine 5'-phosphate;Cytidine 5'-phosphoric acid;Cytidine monophosphate;EINECS 200-556-6;[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid;[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid;HMDB00095;;5Cytidylate;5Cytidylic acid;Cytidine 5'-monophosphorate;Cytidine 5'-phosphorate;Cytidine mono(dihydrogen phosphate);Cytidylate;[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid
Molecular Weight:323.196521
Formula:C9H14N3O8P
CAS:162756-87-8;293738-08-6;55679-92-0;63-37-6;84-52-6
Isomeric SMILES:C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
Canonical SMILES:C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
InChI:InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:98.6 mg/mL [MEYLAN,WM et al. (1996)]; 17.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.05 [Predicted by ALOGPS]; -4.2 [Predicted by PubChem via XLOGP]; -2.75 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00055
PubChem SID:149026
PubChem CID:6131
ChemIDplus:000063376
CHEBI:17361
HMDB:|HMDB00095|
PDB Component ID:|C25||C||C5P|
MetaCyc ID:|CMP|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00333 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00095||

HMDB_EXPERIMENTAL_HSQC: HMDB00095||

HMDB_PREDICTED_HNMR: HMDB00095 ||

HMDB_PREDICTED_CNMR: HMDB00095 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3282427,29,81195.2N_AN_AN_A
2C3272328,25,722141.5N_AN_AN_A
3C2302634,22,9,103362.3N_AN_AN_A
4C4292528,24,2355165.0N_AN_AN_A
5C4262223,25,1599155.0N_AN_AN_A
6C3343030,33,21,144481.1N_AN_AN_A
7C3332934,32,18,136674.9N_AN_AN_A
8C3322833,31,17,127772.9N_AN_AN_A
9C3312732,25,21,118890.9N_AN_AN_A
10N242029,5,61010N_AN_AN_AN_A
11N231929,261111N_AN_AN_AN_A
12N252127,26,311212N_AN_AN_AN_A
13O181533,21313N_AN_AN_AN_A
14O171432,11414N_AN_AN_AN_A
15O191635,31616N_AN_AN_AN_A
16O201635,41716N_AN_AN_AN_A
17O1512261515N_AN_AN_AN_A
18O1613351816N_AN_AN_AN_A
19O211734,312020N_AN_AN_AN_A
20O221830,351919N_AN_AN_AN_A
21P353119,20,16,222121N_AN_AN_AN_A
22H9730N_AN_A4.035N_AN_AN_A
23H10730N_AN_A4.285N_AN_AN_A
24H141134N_AN_A3.91N_AN_AN_A
25H131033N_AN_A3.65N_AN_AN_A
26H12932N_AN_A4.28N_AN_AN_A
27H11831N_AN_A5.93N_AN_AN_A
28H8628N_AN_A4.53N_AN_AN_A
29H7527N_AN_A7.33N_AN_AN_A
30H5424N_AN_A6.67N_AN_AN_A
31H6424N_AN_A6.67N_AN_AN_A
32H2218N_AN_A4.81N_AN_AN_A
33H1117N_AN_A4.81N_AN_AN_A
34H3319N_AN_A2.0N_AN_AN_A
35H4320N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:323.051850952
C13N14 Mass data:332.082044492
C12N15 Mass data:326.042955631
C13N15 Mass data:335.073149172

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; atu; ava; baa; bab; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; chy; cjk; cme; cmu; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hin; hit; hma; hsa; ilo; lac; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neu; nfa; n; o; 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; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; s; e; 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; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; uur; vch; vfi; vpa; vvu; vvy; wbr; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; ath; ayw; azo; baf; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfa; cfe; cff; chu; cje; cjr; cno; cpf; cph; cpr; csa; cya; cyb; dar; dde; deh; det; dge; dps; dsy; dvl; ech; eci; ecp; ecsv; egar; eli; emte; epba; eppa; epta; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hhe; hne; hpa; hpj; hpy; hso; hwa; jan; ko; ldb; lic; lip; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mva; mxa; nar; nca; net; ngo; 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; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; sme; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; wbm; wol; wsu; xla; xom; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; 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; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; 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; 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; ckl; cmi; cne; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftw; gga; gur; har; hbu; hip; hiq; lbj; lbu; llm; lre; mbb; mgi; mjl; mms; mmw; mmz; mse; msi; mvn; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; yen; ypi; ypp
Location:Fridge C UW Box 1 A7
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_12441||cq_14078|
Comments: