Standard Compound Records

Database Entry: cq_00744

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Fructose 1-phosphate
Synonyms:D-Fructose 1-phosphate;15978-08-2;C01094;[(3R,4S,5S)-2,3,4-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methoxyphosphonic acid;[(3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid;[(3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid;HMDB01076;
Molecular Weight:260.135781
Formula:C6H13O9P
CAS:15978-08-2
Isomeric SMILES:C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O
InChI:InChI=1/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:33.7 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.11 [Predicted by ALOGPS]; -3.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01094
PubChem SID:4329
PubChem CID:439394
ChemIDplus:
CHEBI:18105
HMDB:|HMDB01076|
PDB Component ID:
MetaCyc ID:|FRU1P|
UM-BBD ID:
BMRB ID:|D_Fructose_1_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00256 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4282426,21,24,1866102.0N_AN_AN_A
2C3262228,25,17,125578.9N_AN_AN_A
3O211728,271515N_AN_AN_AN_A
4C2242028,22,9,102266.8N_AN_AN_A
5O181528,41010N_AN_AN_AN_A
6C3252126,27,16,114471.5N_AN_AN_A
7O171426,399N_AN_AN_AN_A
8C3272321,25,23,133380.1N_AN_AN_A
9O221824,291414N_AN_AN_AN_A
10O161325,288N_AN_AN_AN_A
11C2231927,15,7,81162.2N_AN_AN_A
12P292522,19,20,141616N_AN_AN_AN_A
13O151223,177N_AN_AN_AN_A
14O191629,51111N_AN_AN_AN_A
15O201629,61211N_AN_AN_AN_A
16O1411291311N_AN_AN_AN_A
17H12926N_AN_A3.73N_AN_AN_A
18H9724N_AN_A4.185N_AN_AN_A
19H10724N_AN_A4.435N_AN_AN_A
20H11825N_AN_A3.65N_AN_AN_A
21H131027N_AN_A3.91N_AN_AN_A
22H7623N_AN_A3.535N_AN_AN_A
23H8623N_AN_A3.785N_AN_AN_A
24H4418N_AN_A2.0N_AN_AN_A
25H3317N_AN_A4.81N_AN_AN_A
26H2216N_AN_A4.81N_AN_AN_A
27H1115N_AN_A4.78N_AN_AN_A
28H5519N_AN_A2.0N_AN_AN_A
29H6520N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:260.029718526
C13N14 Mass data:266.049847553
C12N15 Mass data:260.029718526
C13N15 Mass data:266.049847553

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; 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; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; egma; egra; han; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gvi; 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; mga; mge; mhj; mhp; mhy; mle; mlo; ma; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; ep; ser; sfl; 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; syc; syn; syw; tbd; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; mo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; deh; dge; dvl; ech; eci; ecp; ecsv; ehan; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mma; mmc; mmr; msm; mta; mtp; mva; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; plt; pmi; pna; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sep; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; ssn; sus; swo; syd; sye; syf; syg; tbr; tcx; tdn; ter; tpe; xla; xtr; ypa; ypn; zmo; anae240017; asp62977; cglu196627-1; hinf281310; human; laci272621; ljoh257314; mgen2097; mmyc44101; mpen28227; noce323261; nwin323098; rsph272943; saur158879; saur93062; sboy300268; sdys300267; sepi176279; sthe292459; vcho243277; vcho; vfis312309; vpar223926; xaxo190486; xcam314565; acb; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gga; har; hip; hiq; kra; lbu; lip; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; mvn; mxa; nis; nmc; nse; oan; pap; pau; pic; pla; pmb; pmc; pme; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; sru; ssa; stp; sun; swi; syr; syx; tan; tme; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_02833||cq_01795|
Comments: