Standard Compound Records

Database Entry: cq_00811

2D-Structure

3D-Structure

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Basic Information

Name:D-Ribulose 1,5-bisphosphate
Synonyms:D-Ribulose 1,5-bisphosphate;2002-28-0;Ribulose-1,5 diphosphate;Ribulose-1,5-bisphosphate;erythro-2-Pentulose, 1,5-bis(dihydrogen phosphate);[(2R,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxy-pentoxy]phosphonic acid
Molecular Weight:310.089702
Formula:C5H12O11P2
CAS:24218-00-6;2002-28-0
Isomeric SMILES:C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
Canonical SMILES:C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
InChI:InChI=1/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:12.06 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.49 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01182
PubChem SID:700376
PubChem CID:123658
ChemIDplus:002002280
CHEBI:16710
HMDB:
PDB Component ID:|RUB|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00172 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P302423,20,21,151717N_AN_AN_AN_A
2O231730,261515N_AN_AN_AN_A
3O201530,599N_AN_AN_AN_A
4O211530,6109N_AN_AN_AN_A
5O151130119N_AN_AN_AN_A
6C2262023,28,9,101164.3N_AN_AN_A
7C3282226,27,17,123369.5N_AN_AN_A
8C3272128,24,16,115575.2N_AN_AN_A
9O171328,266N_AN_AN_AN_A
10C4241827,25,1344197.5N_AN_AN_A
11O161227,188N_AN_AN_AN_A
12C2251924,22,7,82270.1N_AN_AN_A
13O1392477N_AN_AN_AN_A
14O221625,291616N_AN_AN_AN_A
15P292322,18,19,141818N_AN_AN_AN_A
16O181429,31212N_AN_AN_AN_A
17O191429,41312N_AN_AN_AN_A
18O1410291412N_AN_AN_AN_A
19H5420N_AN_A2.0N_AN_AN_A
20H6421N_AN_A2.0N_AN_AN_A
21H9626N_AN_A4.055N_AN_AN_A
22H10626N_AN_A4.305N_AN_AN_A
23H12828N_AN_A3.61N_AN_AN_A
24H11727N_AN_A4.16N_AN_AN_A
25H2217N_AN_A4.81N_AN_AN_A
26H1116N_AN_A4.14N_AN_AN_A
27H7525N_AN_A5.19N_AN_AN_A
28H8525N_AN_A5.19N_AN_AN_A
29H3318N_AN_A2.0N_AN_AN_A
30H4319N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:309.985484248
C13N14 Mass data:315.002258437
C12N15 Mass data:309.985484248
C13N15 Mass data:315.002258437

Miscellanea

Order_Status:DONE
Organism:afu; ana; ath; ava; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bja; bld; bli; bsu; btk; cme; cps; cte; daga; dar; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gka; gvi; ilo; mac; map; mba; ca; mja; mlo; mma; neu; noc; nph; nwi; pab; pfu; pha; pho; plu; pma; pmm; pmn; pmt; ppr; rpa; rsp; sec; sfl; sfx; sme; son; spt; stm; stt; sty; syc; syn; syw; tbd; tel; tko; vch; vfi; vpa; vvu; vvy; ype; ypk; ypm; yps; ath_tair; aeh; aha; azo; bxe; cph; csa; cya; cyb; eci; ecp; gbe; hch; hha; ko; mag; maq; mbu; mca; mhu; mtp; net; nha; nmu; osa; pat; pde; pmi; pna; pol; reh; rfr; rle; rma; rme; rpb; rpc; rpd; rpe; rru; saz; sbo; sdn; sfr; sgl; she; shm; shw; ssn; syd; sye; syf; syg; tcx; ter; tpe; ypa; ypn; acr; bbt; bcy; bra; dame; dbmo; dme; ecv; ent; hbu; mbn; mem; mmw; mpt; oan; pmb; pmc; pme; pmf; pmg; ppf; pvi; rci; rsh; rsq; sbl; sbm; sfv; shn; slo; smd; smr; spc; syr; syx; vco; vok; xau; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb
Similar Structure:|cq_16054||cq_17787|
Comments: