Standard Compound Records

Database Entry: cq_00255

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Fructose 1,6-bisphosphate
Synonyms:D-Fructose 1,6-bisphosphate;125740-83-2;15499-52-2;23558-08-9;23784-19-2;26177-85-5;34378-77-3;38099-82-0;4004-40-4;488-69-7;6035-52-5;6055-82-9;77-82-7;D-Fructofuranose, 1,6-bis(dihydrogen phosphate);D-Fructose, 1,6-bis(dihydrogen phosphate);D-Fructose-1,6-bis(dihydrogenphosphat);D-arabino-2-Hexulose-1,6-bis(dihydrogenphosphat);EINECS 207-683-6;ESAFOSFINA;Fructose-1,6-bisphosphate;Fructose-1,6-diphosphate;Harden-Young-Ester;[(2R,3R,4S,5S)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid;[(2R,3R,4S,5S)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methoxyphosphonic acid;HMDB01058;
Molecular Weight:340.115682
Formula:C6H14O12P2
CAS:488-69-7
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
Canonical SMILES:C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
InChI:InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
Experimental Water Solubility:94 mg/mL [sodium salt, HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 16.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.51 [Predicted by ALOGPS]; -5.3 [Predicted by PubChem via XLOGP]; -3.35 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00354
PubChem SID:153528
PubChem CID:10267
ChemIDplus:000488697
CHEBI:16905
HMDB:|HMDB01058|
PDB Component ID:|AFP|
MetaCyc ID:|FRUCTOSE-16-DIPHOSPHATE|
UM-BBD ID:
BMRB ID:|D_fructose_1_6_bisphosphate|

NMR related

MMCD Experimental_NMR: expnmr_00042 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01058||

HMDB_EXPERIMENTAL_CNMR: HMDB01058||

HMDB_EXPERIMENTAL_HSQC: HMDB01058||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4322624,30,28,1966102.0112.842N_AN_A
2O241832,311818N_AN_AN_AN_A
3C3302432,29,18,135578.692.292N_AN_A
4C2282232,26,10,112266.874.159N_AN_A
5O191532,399N_AN_AN_AN_A
6C3312524,27,29,143377.583.769N_AN_A
7C3292330,17,31,124471.385.086N_AN_A
8O181430,288N_AN_AN_AN_A
9O262028,341717N_AN_AN_AN_A
10C2272131,25,8,91162.970.427N_AN_A
11O171329,177N_AN_AN_AN_A
12P342826,22,23,162020N_A13.659N_AN_A
13O251927,331616N_AN_AN_AN_A
14O221734,61313N_AN_AN_AN_A
15O231734,71413N_AN_AN_AN_A
16O1612341513N_AN_AN_AN_A
17P332725,20,21,151919N_A6.157N_AN_A
18O201633,41010N_AN_AN_AN_A
19O211633,51110N_AN_AN_AN_A
20O1511331210N_AN_AN_AN_A
21H13930N_AN_A3.735.226N_AN_A
22H10728N_AN_A4.1855.326N_AN_A
23H11728N_AN_A4.4355.686N_AN_A
24H3319N_AN_A2.04.370N_AN_A
25H141031N_AN_A3.915.156N_AN_A
26H12829N_AN_A3.654.385N_AN_A
27H2218N_AN_A4.811.303N_AN_A
28H8627N_AN_A4.0354.965N_AN_A
29H9627N_AN_A4.2855.178N_AN_A
30H1117N_AN_A4.810.787N_AN_A
31H6522N_AN_A2.06.292N_AN_A
32H7523N_AN_A2.04.073N_AN_A
33H4420N_AN_A2.03.878N_AN_A
34H5421N_AN_A2.03.666N_AN_A

Mass Spectra related

C12N14 Mass data:339.996048935
C13N14 Mass data:346.016177961
C12N15 Mass data:339.996048935
C13N15 Mass data:346.016177961

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; bant191218; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; ecan269484; echa205920; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pfa; pmar74546; pmul747; rcon781; reut264198; rsph272943; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; aae; aau; aav; aba; abo; acb; ace; aci; acr; ade; aeh; afm; afw; ago; aha; ajs; ama; amt; ana; ani; aor; ape; aph; apl; art; asu; atc; ath; atu; ava; ayw; azo; baa; bab; baf; bam; ban; bar; bas; bat; bay; bba; bbk; bbr; bbt; bbu; bca; bcc; bce; bch; bci; bcl; bcn; bcy; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bmf; bml; bmn; bms; bmv; bov; bpa; bpd; bpe; bpl; bpm; bpn; bps; bqu; bra; bsu; bte; bth; btk; btl; buc; bur; bvi; bxe; cab; cac; cal; cba; cbd; cbe; cbf; cbh; cbo; cbu; cca; cch; ccr; ccv; cdf; cdi; cef; cel; cfa; cfe; cff; cgb; cgl; cha; cho; chu; chy; cjd; cje; cjj; cjk; cjr; ckl; cme; cmi; cmu; cne; cno; cpa; cpe; cpf; cph; cpj; cpn; cpr; cps; cpt; cpv; csa; csc; cta; ctc; cte; cth; ctr; cvi; cya; cyb; daga; dame; dar; dbmo; dcbr; dcin; dcnb; dde; ddi; dfru; dge; dkwa; dme; dncr; dno; dpkn; dps; dpyo; dra; dre; drm; dsba; dsmi; dspd; dsy; dtni; dvl; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ech; eci; ecj; ecn; eco; ecp; ecs; ecsi; ecsv; ecu; ecv; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; eli; elsa; emte; emtr; ent; eosa; epba; eppa; epta; erg; eru; erw; esbi; esja; esof; espu; estu; etae; evvi; ezma; fal; fjo; fno; fnu; fps; fra; ftf; fth; ftl; ftn; ftu; ftw; gbe; gfo; gga; gka; gme; gox; gsu; gur; gvi; hac; hal; har; hch; hdu; hha; hhe; hin; hip; hiq; hit; hma; hne; hpa; hpj; hso; hwa; ilo; jan; ko; kra; lac; lbu; ldb; lic; lil; lin; lip; ljo; lla; llm; lma; lmf; lmo; lpf; lpl; lpn; lpp; lre; lsa; lsl; lwe; lxx; mac; mae; mag; map; maq; mav; mba; mbb; mbn; mbo; mbu; mca; mcp; mem; mes; mfa; mfl; mga; mge; mgi; mgm; mhj; mhp; mhu; mhy; mjl; mkm; mle; mlo; mma; mmc; mmo; mmq; mmr; mms; mmu; mmw; mmy; mmz; mpa; mpe; mpn; mpt; mpu; mse; msm; msu; msy; mta; mtc; mtp; mtu; mva; mvn; mxa; nar; nca; net; neu; nfa; ngo; nha; nis; nma; nmc; nme; nmu; noc; nph; nse; nwi; oan; oih; osa; pab; pac; pae; pap; par; pat; pau; pca; pcr; pcu; pde; pen; pfl; pfo; pfu; pgi; pha; pho; pic; pin; pla; plt; plu; pma; pmb; pmc; pme; pmf; pmg; pmi; pmm; pmn; pmt; pmu; pmy; pna; pnu; pol; poy; ppd; ppf; ppr; ppu; prw; psb; psp; pst; ptr; pub; pvi; rba; rci; rde; reh; ret; reu; rfr; rha; rle; rma; rme; rno; rpa; rpb; rpc; rpd; rpe; rru; rsh; rso; rsp; rsq; rxy; saa; sab; sac; sag; sah; saj; sak; sal; sam; san; sao; sar; sas; sat; sau; sav; saz; sbl; sbm; sbo; sce; sco; sde; sdn; sdy; sec; sen; sep; ser; sfl; sfr; sfu; sfv; sfx; sgl; sha; she; shm; shn; shw; sil; sit; slo; sma; smd; sme; smr; smu; son; spa; spb; spc; spd; spf; spg; sph; spi; spj; spk; spm; spn; spo; spr; sps; spt; spu; spy; spz; sru; ssa; ssc; ssn; ssp; stc; sth; stl; stm; stp; stt; sty; sun; sus; swi; swo; syc; syd; sye; syf; syg; syn; syr; syw; syx; tan; tbd; tbr; tcr; tcx; tde; tdn; tel; ter; tet; tfu; tko; tma; tme; tpa; tpe; tpt; tpv; tte; tth; ttj; uur; vch; vco; vei; vfi; vok; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xau; xcb; xcc; xcv; xfa; xft; xla; xom; xoo; xtr; ypa; ype; ypi; ypk; ypm; ypn; ypp; yps; zmo
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_02998||cq_02240|
Comments: