Standard Compound Records

Database Entry: cq_00321

2D-Structure

3D-Structure

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Basic Information

Name:Nicotinamide D-ribonucleotide;NMN;Nicotinamide mononucleotide;Nicotinamide ribonucleotide;Nicotinamide nucleotide;beta-Nicotinamide D-ribonucleotide;beta-Nicotinamide ribonucleotide;beta-Nicotinamide mononucleotide
Synonyms:Nicotinamide D-ribonucleotide;NMN;Nicotinamide mononucleotide;Nicotinamide ribonucleotide;Nicotinamide nucleotide;beta-Nicotinamide D-ribonucleotide;beta-Nicotinamide ribonucleotide;beta-Nicotinamide mononucleotide;1094-61-7;3-(Aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium;EINECS 214-136-5;NICOTINAMIDE MONONUCLEOTIDE;Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)-, inner salt;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide;HMDB00229;;Nicotinamide ribotide;3-(aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium hydroxide inner salt;3-(aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium inner salt;3-Carbamoyl-1-b-D-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt;Nicotinamide ribonucleoside 5'-phosphate;b-D-NMN;b-NMN;1-[3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide
Molecular Weight:334.219161
Formula:C11H15N2O8P
CAS:1094-61-7
Isomeric SMILES:C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N
Canonical SMILES:C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
InChI:InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 4.44 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.53 [Predicted by ALOGPS]; -3.92 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00455
PubChem SID:157468
PubChem CID:14180
ChemIDplus:001094617
CHEBI:16171
HMDB:|HMDB00229|
PDB Component ID:
MetaCyc ID:|NICOTINAMIDE_NUCLEOTIDE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00229||

HMDB_PREDICTED_HNMR: HMDB00229 ||

HMDB_PREDICTED_CNMR: HMDB00229 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3252326,27,711129.5N_AN_AN_A
2C3262425,30,822147.5N_AN_AN_A
3C3272525,31,933144.5N_AN_AN_A
4C3282630,31,1044147.5N_AN_AN_A
5C2323036,23,11,125568.5N_AN_AN_A
6C4302826,28,2966136.5N_AN_AN_A
7C3363432,35,22,167782.1N_AN_AN_A
8C3353336,34,20,158876.2N_AN_AN_A
9C3343235,33,19,149972.4N_AN_AN_A
10C3333134,31,22,13111195.9N_AN_AN_A
11C4292730,24,171010168.0N_AN_AN_A
12N242229,5,61212N_AN_AN_AN_A
13N312927,28,331313N_AN_AN_AN_A
14O201835,31414N_AN_AN_AN_A
15O191734,21515N_AN_AN_AN_A
16O211937,41717N_AN_AN_AN_A
17O11371817N_AN_AN_AN_A
18O1715291616N_AN_AN_AN_A
19O1816371917N_AN_AN_AN_A
20O222036,332121N_AN_AN_AN_A
21O232132,372020N_AN_AN_AN_A
22P373521,1,18,232222N_AN_AN_AN_A
23H111032N_AN_A4.035N_AN_AN_A
24H121032N_AN_A4.285N_AN_AN_A
25H161436N_AN_A3.91N_AN_AN_A
26H151335N_AN_A3.65N_AN_AN_A
27H141234N_AN_A3.66N_AN_AN_A
28H131133N_AN_A3.83N_AN_AN_A
29H7625N_AN_A8.75N_AN_AN_A
30H8726N_AN_A9.61N_AN_AN_A
31H9827N_AN_A9.48N_AN_AN_A
32H10928N_AN_A9.81N_AN_AN_A
33H5524N_AN_A7.85N_AN_AN_A
34H6524N_AN_A7.85N_AN_AN_A
35H3320N_AN_A4.81N_AN_AN_A
36H2219N_AN_A4.81N_AN_AN_A
37H4421N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00229||

C12N14 Mass data:334.056601979
C13N14 Mass data:345.093505195
C12N15 Mass data:336.050671765
C13N15 Mass data:347.087574981

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; atu; ava; baa; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; cbu; ccr; cdi; cef; cgb; cgl; cje; cjk; cjr; cme; cpe; cps; ctc; cte; cvi; daga; dame; dar; d; mo; dcgr; dcin; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; egar; egma; egra; ehi; elco; emtr; eppa; epta; erg; eru; erw; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; 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; mhj; mhp; mhy; mja; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; 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; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; 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; azo; bbk; bch; bci; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cab; cca; cch; cfe; cff; chu; chy; cmu; cno; cpa; cpf; cpj; cpn; cpr; cpt; csa; cta; ctr; cya; cyb; dbmo; dde; deh; dge; dsy; ebna; ech; eci; ecp; ecsi; ecsv; ehvu; eles; eli; elsa; emte; eosa; epba; esbi; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hdu; hha; hne; hpa; hso; hwa; jan; ko; ldb; lip; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mge; mgm; mhu; mka; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pcu; pde; pen; pfo; pin; pis; plt; pmi; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; wbm; wol; wsu; xla; xom; xtr; ypa; ypn; aaeo63363; afer243159; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsui204722; btha57975; 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; ddes207559; deth61435; dvul882; ecan269484; ecar218491; echa205920; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgen2097; mhyo295358; mkan190192; mlep1769; mlot381; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; afm; afw; amt; ani; aor; apl; asu; bam; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; ckl; cmi; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gga; gur; har; hbu; hip; hiq; lbu; llm; mae; mbb; mbn; mcc; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppf; prw; rci; rsh; sah; saj; sao; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; sun; swi; syr; syx; tet; tme; tpt; vco; vei; vok; xau; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_14622|
Comments: