Standard Compound Records

Database Entry: cq_00038

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:FMN;Riboflavin-5-phosphate;Flavin mononucleotide
Synonyms:FMN;Riboflavin-5-phosphate;Flavin mononucleotide;130-40-5;146-17-8;22251-85-0;4-26-00-02554 (Beilstein Handbook Reference);6184-17-4;BRN 0068086;EINECS 205-664-7;Flanin;Flavine mononucleotide;Flavol;RIBOFLAVIN PHOSPHATE;Riboflavin 5'-(dihydrogen phosphate);Riboflavin 5'-monophosphate;Riboflavin 5'-phosphate;Riboflavin mononucleotide;Riboflavin monophosphate;Riboflavin, 5'-(dihydrogenphosphate)-;Riboflavine 5'-(dihydrogen phosphate);Riboflavine 5'-monophosphate;Riboflavine 5'-phosphate;Riboflavine dihydrogen phosphate;Riboflavine monophosphate;Riboflavine phosphate;Vitamin B2 phosphate;HMDB01520;
Molecular Weight:456.343801
Formula:C17H21N4O9P
CAS:130-40-5;146-17-8;22251-85-0;6184-17-4
Isomeric SMILES:CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O
Canonical SMILES:CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
InChI:InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m1/s1
Experimental Water Solubility:92 mg/mL [HMP experimental]
Predicted Water Solubility:2.0 mg/mL [MEYLAN,WM et al. (1996)]; 0.69 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.78 [Predicted by ALOGPS]; -3.1 [Predicted by PubChem via XLOGP]; -1.73 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00061
PubChem SID:152123
PubChem CID:8965
ChemIDplus:000146178
CHEBI:17621
HMDB:|HMDB01520|
PDB Component ID:|FMN|
MetaCyc ID:|FMN|
UM-BBD ID:
BMRB ID:|FMN|

NMR related

MMCD Experimental_NMR: expnmr_00259 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01520||

HMDB_EXPERIMENTAL_HSQC: HMDB01520||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H9845N_AN_A2.35N_AN_AN_A
2H10845N_AN_A2.35N_AN_AN_A
3H11845N_AN_A2.35N_AN_AN_A
4H12946N_AN_A2.35N_AN_AN_A
5H13946N_AN_A2.35N_AN_AN_A
6H14946N_AN_A2.35N_AN_AN_A
7H171148N_AN_A3.085N_AN_AN_A
8H181148N_AN_A3.335N_AN_AN_A
9H151047N_AN_A4.055N_AN_AN_A
10H161047N_AN_A4.305N_AN_AN_A
11H201350N_AN_A3.53N_AN_AN_A
12H191249N_AN_A3.38N_AN_AN_A
13H211451N_AN_A3.37N_AN_AN_A
14C3362843,41,733124.5N_AN_AN_A
15C3372944,42,844114.5N_AN_AN_A
16C4433536,44,4577126.5N_AN_AN_A
17C4443637,43,4688136.0N_AN_AN_A
18C4413336,42,3299131.5N_AN_AN_A
19C4423437,41,341010135.0N_AN_AN_A
20C4403238,39,321313149.5N_AN_AN_A
21C4383040,33,231616157.5N_AN_AN_A
22C4393140,31,341515150.5N_AN_AN_A
23C4352731,33,221717159.5N_AN_AN_A
24C145379,10,11,431121.8N_AN_AN_A
25C1463812,13,14,442221.8N_AN_AN_A
26C2484017,18,50,345547.6N_AN_AN_A
27C2473915,16,49,306665.1N_AN_AN_A
28C3504220,48,51,26111169.4N_AN_AN_A
29C3494119,47,51,25121269.5N_AN_AN_A
30C3514321,50,49,27141474.2N_AN_AN_A
31N322441,401818N_AN_AN_AN_A
32N312339,351919N_AN_AN_AN_A
33N332538,35,62020N_AN_AN_AN_A
34N342642,39,482121N_AN_AN_AN_A
35O282152,42727N_AN_AN_AN_A
36O2316382525N_AN_AN_AN_A
37O2215352626N_AN_AN_AN_A
38O2417522827N_AN_AN_AN_A
39O261950,22222N_AN_AN_AN_A
40O251849,12323N_AN_AN_AN_A
41O272051,32424N_AN_AN_AN_A
42O292152,52927N_AN_AN_AN_A
43O302247,523030N_AN_AN_AN_A
44P524428,24,29,303131N_AN_AN_AN_A
45H7636N_AN_A6.72N_AN_AN_A
46H8737N_AN_A6.11N_AN_AN_A
47H6533N_AN_A9.99N_AN_AN_A
48H4428N_AN_A2.0N_AN_AN_A
49H2226N_AN_A4.81N_AN_AN_A
50H1125N_AN_A4.81N_AN_AN_A
51H3327N_AN_A4.81N_AN_AN_A
52H5429N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01520||

C12N14 Mass data:456.104614804
C13N14 Mass data:473.161647046
C12N15 Mass data:460.092754377
C13N15 Mass data:477.149786619

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; 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; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; 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; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; m; a; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pcu; pfa; pfl; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; 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; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tbd; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; 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; afm; aha; ajs; ani; aor; aph; art; azo; bab; baf; bam; bbk; bbu; bcc; bch; bci; bcn; bfr; bga; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cel; cfa; cff; cho; chu; cno; cpf; cph; cpr; cpv; crp; csa; cya; cyb; dde; ddi; dge; dre; dsy; dvl; ech; eci; ecp; ecsv; ecu; ehan; eli; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lip; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mga; mgm; mhu; mkm; mmc; mmr; mpa; msm; mst; mta; mtp; mva; mxa; nar; nca; neq; net; nha; nmu; nse; osa; pab; pat; pca; pcr; pde; pen; pfo; pfu; pho; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rco; rde; reh; ret; rfe; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rpr; rru; rty; rxy; saa; sab; sai; sak; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sfv; sgl; she; shm; shn; shw; sit; sme; spd; sph; spi; spj; spk; sru; ssc; ssn; sso; sto; sus; swo; syd; sye; syf; syg; tac; tan; tbr; tcr; tcx; tdn; ter; tpe; tvo; xla; xom; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; asp76114; avar240292; babo262698; baph198804; baph224915; bbac264462; bbro518; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; 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; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; ptor263820; reut264198; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; taci2303; tcru317025; tden292415; telo197221; tkod69014; tmar2336; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acb; acr; afw; amt; ang; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gur; har; hbu; hip; hiq; kla; kra; lbj; lbr; lbu; lca; llc; llm; lme; lre; mae; mbb; mbn; mcc; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; ooe; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; slo; smd; smr; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tet; tme; tpt; vco; vei; vok; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: