Standard Compound Records

Database Entry: cq_00222

2D-Structure

3D-Structure

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Basic Information

Name:CDPcholine;Cytidine 5'-diphosphocholine;Citicoline
Synonyms:CDPcholine;Cytidine 5'-diphosphocholine;Citicoline;1477-47-0;987-78-0;BRN 4170138;CDP-cholin [German];CDP-choline;CDP-colina [Spanish];Cereb;Choline 5'-cytidine diphosphate;Choline cytidine 5'-pyrophosphate ester;Choline cytidine diphosphate;Choline, ester with cytidine 5'-pyrophosphate;Choline, hydroxide, 5'-ester with cytidine 5'-(trihydrogen pyrophosphate), inner salt;Citicholine;Citicolina [INN-Spanish];Citicolinum [INN-Latin];Citidin difosfato de colina [Spanish];Citidoline;Colite;Cyscholin;Cytidindiphosphocholin [German];Cytidine 5'-(choline diphosphate);Cytidine 5'-(cholinyl pyrophosphate);Cytidine 5'-(trihydrogen diphosphate), P'-(2-(trimethylammonio)ethyl) ester, inner salt;Cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester, hydroxide, inner salt;Cytidine 5'-diphosphate choline;Cytidine 5'-diphosphoric choline;Cytidine choline diphosphate;Cytidine diphosphate cholin ester;Cytidine diphosphate choline;Cytidine diphosphate choline ester;Cytidine diphosphocholine;Cytidine diphosphorylcholine;Cytidine, 5'-pyrophosphate, ester with choline;Cytidinediphosphoric choline;Cytidoline;Difosfocin;EINECS 213-580-7;Emicholin;Ensign;Haocolin;Meibis;NSC 122002;Nicholin;Nicolin;Niticolin;Recofnan;Recognan;Somazina;Suncholin;2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-oxido-phosphoryl]oxyethyl-trimethyl-ammonium;2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-oxido-phosphoryl]oxyethyl-trimethyl-azanium;HMDB01413;
Molecular Weight:488.323962
Formula:C14H26N4O11P2
CAS:1477-47-0;987-78-0
Isomeric SMILES:C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
Canonical SMILES:C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
InChI:InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 5.88 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.12 [Predicted by ALOGPS]; -6.94 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00307
PubChem SID:157134
PubChem CID:13804
ChemIDplus:000987780
CHEBI:
HMDB:|HMDB01413|
PDB Component ID:
MetaCyc ID:|CDP-CHOLINE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1453355,9,10,111154.4N_AN_AN_A
2C1463355,12,13,142154.4N_AN_AN_A
3C1473355,15,16,173154.4N_AN_AN_A
4C3433141,44,84495.2N_AN_AN_A
5C3412943,40,755141.5N_AN_AN_A
6C2503648,55,22,236666.6N_AN_AN_A
7C2483450,35,18,197759.6N_AN_AN_A
8C2493554,36,20,218862.1N_AN_AN_A
9C4443243,39,381010165.0N_AN_AN_A
10C4423038,40,281414155.0N_AN_AN_A
11C3544049,53,34,279980.8N_AN_AN_A
12C3533954,52,32,26111174.9N_AN_AN_A
13C3523853,51,31,25121272.9N_AN_AN_A
14C3513752,40,34,24131390.9N_AN_AN_A
15N392744,5,61515N_AN_AN_AN_A
16N382644,421616N_AN_AN_AN_A
17N402841,42,511717N_AN_AN_AN_A
18N554145,46,47,501818N_AN_AN_AN_A
19O322053,31919N_AN_AN_AN_A
20O311952,22020N_AN_AN_AN_A
21O332157,42424N_AN_AN_AN_A
22O11562222N_AN_AN_AN_A
23O2816422121N_AN_AN_AN_A
24O3018572524N_AN_AN_AN_A
25O2917562322N_AN_AN_AN_A
26O342254,512828N_AN_AN_AN_A
27O352348,562626N_AN_AN_AN_A
28O362449,572727N_AN_AN_AN_A
29O372557,562929N_AN_AN_AN_A
30P574333,30,36,373131N_AN_AN_AN_A
31P56421,29,35,373030N_AN_AN_AN_A
32H9845N_AN_A3.3N_AN_AN_A
33H10845N_AN_A3.3N_AN_AN_A
34H11845N_AN_A3.3N_AN_AN_A
35H12846N_AN_A3.3N_AN_AN_A
36H13846N_AN_A3.3N_AN_AN_A
37H14846N_AN_A3.3N_AN_AN_A
38H15847N_AN_A3.3N_AN_AN_A
39H16847N_AN_A3.3N_AN_AN_A
40H17847N_AN_A3.3N_AN_AN_A
41H221150N_AN_A3.61N_AN_AN_A
42H231150N_AN_A3.61N_AN_AN_A
43H18948N_AN_A4.47N_AN_AN_A
44H19948N_AN_A4.47N_AN_AN_A
45H201049N_AN_A4.035N_AN_AN_A
46H211049N_AN_A4.285N_AN_AN_A
47H271554N_AN_A3.91N_AN_AN_A
48H261453N_AN_A3.65N_AN_AN_A
49H251352N_AN_A4.28N_AN_AN_A
50H241251N_AN_A5.93N_AN_AN_A
51H8743N_AN_A4.53N_AN_AN_A
52H7641N_AN_A7.33N_AN_AN_A
53H5539N_AN_A6.67N_AN_AN_A
54H6539N_AN_A6.67N_AN_AN_A
55H3332N_AN_A4.81N_AN_AN_A
56H2231N_AN_A4.81N_AN_AN_A
57H4433N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01413||

C12N14 Mass data:488.107330719
C13N14 Mass data:502.154298448
C12N15 Mass data:492.095470291
C13N15 Mass data:506.142438021

Miscellanea

Order_Status:DONE
Organism:ago; cal; cel; cho; cpv; daga; dame; dbmo; dcbr; dcgr; dcin; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dsba; dsmi; dspd; dtan; dtni; dyli; eath; ebna; ecsi; egma; egra; ehan; ehvu; elco; eles; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; hsa; map; mmu; pfa; rno; sac; sce; pa; ecsv; emte; esja; ko; ptr; tbr; tpa; xla; aaeo63363; amar234826; asp62977; asp76114; bbac264462; bbro518; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; bthe226186; cace1488; cbur227377; ccav227941; ceff196164; cglu196627; cjej192222; cjej195099; cmur83560; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gsul35554; gvio251221; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; human; iloi283942; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mgen2097; mhyo295358; mkan190192; mlep1769; mlot381; mmob267748; mmyc44101; mpen28227; mpul2107; mxan246197; neur228410; nfar247156; nmen491; nmen65699; nsp103690; oihe182710; paer287; past100379; pfur186497; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; psp264201; ptor263820; rcon781; rpro782; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssp84588; sthe264199; sthe299768; tden243275; telo197221; tmar2336; tten119072; tvol50339; twhi203267; uure2130; vvul216895; wpip955; wsp80849; wsuc844; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; afm; aor; cfa; dpkn; gga; pic; spu; tan; tet
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_12479|
Comments: