Standard Compound Records

Database Entry: cq_00333

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Cytidine
Synonyms:Cytidine;1-beta-D-Ribofuranosylcytosine;1-beta-Ribofuranosylcytosine;1beta-2'-Ribofuranosylcytosine, d-;1beta-Ribofuranosylcytosine;2(1H)-Pyrimidinone, 4-amino-1-beta-D-ribofuranosyl-;2(1H)-Pyrimidinone, 4-amino-1beta-D-ribofuranosyl-;4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone;4-Amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone;4395-95-3;65-46-3;CYTIDINE;Cyd;Cytosine riboside;Cytosine, 1-beta-D-ribofuranosyl-;EINECS 200-610-9;NSC 20258;beta-D-Ribofuranoside, cytosine-1;4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one;HMDB00089;;1-(b-D-Ribofuranosyl)-2-oxo-4-amino-1,2-dihydro-1,3-diazine;1-b-D-Ribofuranosylcytosine;1-b-D-ribosyl-Cytosine;1-beta-D-ribofuranosyl-Cytosine;1beta-D-Ribofuranosylcytosine;4-Amino-1-b-D-ribofuranosyl-2(1H)-pyrimidinone;cytosine-1b-D-Ribofuranoside;cytosine-1beta-D-Ribofuranoside;4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-pyrimidin-2-one
Molecular Weight:243.21662
Formula:C9H13N3O5
CAS:4395-95-3;65-46-3
Isomeric SMILES:C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
Canonical SMILES:C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
InChI:InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:176.0 mg/mL [MEYLAN,WM et al. (1996)]; 43.7 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.51 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.17 [Predicted by ALOGPS]; -2.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00475
PubChem SID:149078
PubChem CID:6175
ChemIDplus:000065463
CHEBI:17562
HMDB:|HMDB00089|
PDB Component ID:|CTN|
MetaCyc ID:|CYTIDINE|
UM-BBD ID:
BMRB ID:|cytidine|

NMR related

MMCD Experimental_NMR: expnmr_00147 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00089||

HMDB_EXPERIMENTAL_HSQC: HMDB00089||

HMDB_PREDICTED_HNMR: HMDB00089 ||

HMDB_PREDICTED_CNMR: HMDB00089 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3242223,25,71195.2N_AN_AN_A
2C3232124,21,622141.5N_AN_AN_A
3C2262430,15,8,93361.6N_AN_AN_A
4C4252324,20,1955165.0N_AN_AN_A
5C4222019,21,1499155.0N_AN_AN_A
6C3302826,29,18,134483.7N_AN_AN_A
7C3292730,28,17,126675.1N_AN_AN_A
8C3282629,27,16,117773.2N_AN_AN_A
9C3272528,21,18,108891.2N_AN_AN_A
10N201825,4,51010N_AN_AN_AN_A
11N191725,221111N_AN_AN_AN_A
12N211923,22,271212N_AN_AN_AN_A
13O151326,11313N_AN_AN_AN_A
14O171529,31414N_AN_AN_AN_A
15O161428,21515N_AN_AN_AN_A
16O1412221616N_AN_AN_AN_A
17O181630,271717N_AN_AN_AN_A
18H8726N_AN_A3.535N_AN_AN_A
19H9726N_AN_A3.785N_AN_AN_A
20H131130N_AN_A3.91N_AN_AN_A
21H121029N_AN_A3.65N_AN_AN_A
22H11928N_AN_A4.28N_AN_AN_A
23H10827N_AN_A5.93N_AN_AN_A
24H7624N_AN_A4.53N_AN_AN_A
25H6523N_AN_A7.33N_AN_AN_A
26H4420N_AN_A6.67N_AN_AN_A
27H5420N_AN_A6.67N_AN_AN_A
28H1115N_AN_A4.78N_AN_AN_A
29H3317N_AN_A4.81N_AN_AN_A
30H2216N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00089||

C12N14 Mass data:243.085520543
C13N14 Mass data:252.115714084
C12N15 Mass data:246.076625223
C13N15 Mass data:255.106818763

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bja; bld; bli; bma; bpa; bpe; bps; bsu; bth; btk; bur; cac; cal; cbu; ccr; cel; cgb; cgl; chy; cjk; cme; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddp; dfru; dkla; dkwa; dme; dmgr; dncr; dra; dre; dsba; dsmi; dspd; dtni; dyli; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gka; hal; hdu; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; mf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mle; mlo; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; nfa; nph; oih; pac; pai; pfl; pgi; pha; plu; pmm; pmn; pmu; poy; ppr; ppu; rba; rno; rpa; rsp; rty; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; fl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; syw; tbd; tde; tma; tpa; tte; tth; ttj; uur; vch; vfi; vpa; vvu; vvy; ype; ypk; ypm; yps; zmo; aae; aau; aav; aba; abo; ade; aeh; aha; ajs; ama; ana; aph; ayw; azo; baf; bch; bcn; bfr; bmb; bme; bmf; bms; bpm; bta; bte; btl; bxe; cab; cca; cch; cfe; cff; chu; cje; cjr; cmu; cno; cpf; cpr; csa; cta; cte; ctr; cya; cyb; dar; dde; ddpo; deh; det; dge; dps; dsy; dvu; eba; ech; eci; ecn; ecp; ecsv; eli; emte; epba; erg; eru; erw; esja; espu; fal; fra; ftf; fth; ftl; gfo; gme; gsu; gvi; hac; hch; hhe; hne; hpa; hpj; hpy; hso; hwa; jan; ko; ldb; lip; lma; lmf; lsa; lsl; lwe; mac; mag; maq; mav; mba; mbu; mcp; mes; mfa; mhu; mja; mka; mma; mmp; msm; mst; mta; mxa; nar; net; neu; ngo; nha; nma; nme; nmu; noc; nse; nwi; osa; pae; pat; pca; pcr; pcu; pen; pfo; pin; plt; pma; pmi; pmt; pol; psb; psp; pst; pto; ptr; rde; ret; reu; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rso; rxy; saa; sab; sal; sao; sat; saz; sbo; sdn; sdy; sfl; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syc; syd; sye; syf; syg; syn; tcr; tcx; tdn; tel; ter; tko; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xla; xom; xoo; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; asp76114; avar240292; babo262698; 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; 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; pfa; 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; afm; afw; amt; ani; aor; apl; asu; bam; bay; bbt; bcy; bmn; bmv; bov; bpd; bra; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; ckl; cth; deb; drm; ecv; fjo; fno; fps; ftw; gga; gur; har; hbu; hip; hiq; lbu; llm; lre; mbb; mmc; mmr; mms; mmw; mmz; mpt; msi; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; ppf; prw; reh; rpe; sah; saj; sbm; sde; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; swi; syr; syx; tbr; tet; tme; tpt; vco; xau; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_01788|
Comments: