Standard Compound Records

Database Entry: cq_01159

2D-Structure

3D-Structure

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Basic Information

Name:Deoxyribose;2-Deoxy-beta-D-erythro-pentose;Thyminose;2-Deoxy-D-ribose
Synonyms:Deoxyribose;2-Deoxy-beta-D-erythro-pentose;Thyminose;2-Deoxy-D-ribose;533-67-5;C01801;(2S,4R,5S)-5-methyloltetrahydrofuran-2,4-diol;(2S,4R,5S)-5-(hydroxymethyl)oxolane-2,4-diol;(2S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,4-diol
Molecular Weight:134.1305
Formula:C5H10O4
CAS:533-67-5
Isomeric SMILES:C1[C@@H]([C@H](O[C@H]1O)CO)O
Canonical SMILES:C1C(C(OC1O)CO)O
InChI:InChI=1/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.23 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01801
PubChem SID:4927
PubChem CID:439576
ChemIDplus:
CHEBI:28816
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00237 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3181619,14,15,94488.8N_AN_AN_A
2C3191718,17,13,103369.4N_AN_AN_A
3O141218,1699N_AN_AN_AN_A
4C2151318,11,4,52261.6N_AN_AN_A
5C2171519,16,7,81143.4N_AN_AN_A
6O131119,377N_AN_AN_AN_A
7C3161414,17,12,65598.0N_AN_AN_A
8O11915,166N_AN_AN_AN_A
9O121016,288N_AN_AN_AN_A
10H9718N_AN_A3.91N_AN_AN_A
11H10819N_AN_A3.57N_AN_AN_A
12H4415N_AN_A3.535N_AN_AN_A
13H5415N_AN_A3.785N_AN_AN_A
14H7617N_AN_A2.025N_AN_AN_A
15H8617N_AN_A2.275N_AN_AN_A
16H6516N_AN_A5.48N_AN_AN_A
17H3313N_AN_A4.81N_AN_AN_A
18H1111N_AN_A4.78N_AN_AN_A
19H2212N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:134.057908809
C13N14 Mass data:139.074682998
C12N15 Mass data:134.057908809
C13N15 Mass data:139.074682998

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bca; bce; bcl; bcz; bha; bja; bld; bli; blo; bmb; bme; bms; bps; bsu; bth; btk; bur; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cpe; ctc; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; d; a; dsba; dsmi; dspd; dtni; dyli; eath; eca; ecc; ece; ecj; eco; ecs; efa; egma; ehi; ehvu; emtr; eppa; epta; esbi; esof; estu; etae; ezma; gka; gox; gvi; hal; hin; hit; hsa; lac; lic; lil; ljo; lla; lpl; lxx; mac; map; mba; mbo; mfl; mja; mka; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; nfa; nph; oih; pab; pac; p; e; pai; par; pfl; pfu; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; rba; rso; rsp; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spo; spt; sso; ssp; sth; stm; sto; stt; sty; syw; tac; tfu; tko; tma; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; v; y; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; aau; aha; bmf; bpm; bte; btl; bxe; cfa; cno; cpf; cpr; cya; cyb; deh; dra; dre; eci; ecp; emte; esja; fal; gbe; gga; hch; hne; hso; hwa; ko; ldb; lma; lsa; lsl; mes; msm; mst; mva; osa; pae; pat; pde; pen; pfo; pmi; ptr; rde; ret; rha; rle; rno; rru; saa; sab; sao; sat; sbo; sdy; she; shm; spd; ssn; syd; sye; tbr; tcr; ter; vvy; xtr; ypa; ypn; aav; ade; afm; ani; aor; apl; bam; bay; bbt; bch; bcn; bpd; bpl; bra; cba; cbf; cbh; cdf; dge; ecv; hip; hiq; jan; lbu; llm; lre; mbb; mbu; mgi; mhu; mmc; msi; pap; pau; pic; pmb; pmc; pme; pmf; pmg; rci; sdn; sen; sfv; shn; sit; spu; syr; syx; tet; vco; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: