Standard Compound Records

Database Entry: cq_03485

2D-Structure

3D-Structure

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Basic Information

Name:Arbutin;Ursin;Uvasol;Hydroquinone-O-beta-D-glucopyranoside
Synonyms:Arbutin;Ursin;Uvasol;Hydroquinone-O-beta-D-glucopyranoside;497-76-7;C06186;(2R,3R,4R,5S,6S)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol
Molecular Weight:272.25124
Formula:C12H16O7
CAS:497-76-7
Isomeric SMILES:C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical SMILES:C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
InChI:InChI=1/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:9.59E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):-1.35 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.36 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06186
PubChem SID:8437
PubChem CID:440936
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE||CPD-1141|
UM-BBD ID:
BMRB ID:|arbutin|

NMR related

MMCD Experimental_NMR: expnmr_00483 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3242126,28,611116.5N_AN_AN_A
2C3252127,28,721116.5N_AN_AN_A
3C3262224,29,833116.0N_AN_AN_A
4C3272225,29,943116.0N_AN_AN_A
5C2302535,18,10,115562.2N_AN_AN_A
6C4282324,25,1766150.0N_AN_AN_A
7C4292426,27,2277150.0N_AN_AN_A
8C3353030,34,23,168877.7N_AN_AN_A
9C3342935,33,21,159971.5N_AN_AN_A
10C3332834,32,20,14101073.4N_AN_AN_A
11C3322733,31,19,13111173.4N_AN_AN_A
12C3312632,23,22,121212102.0N_AN_AN_A
13O181530,21313N_AN_AN_AN_A
14O171428,11414N_AN_AN_AN_A
15O211834,51515N_AN_AN_AN_A
16O201733,41616N_AN_AN_AN_A
17O191632,31717N_AN_AN_AN_A
18O232035,311919N_AN_AN_AN_A
19O221929,311818N_AN_AN_AN_A
20H10830N_AN_A3.535N_AN_AN_A
21H11830N_AN_A3.785N_AN_AN_A
22H161335N_AN_A3.76N_AN_AN_A
23H151234N_AN_A3.4N_AN_AN_A
24H141133N_AN_A3.49N_AN_AN_A
25H131032N_AN_A3.91N_AN_AN_A
26H12931N_AN_A5.88N_AN_AN_A
27H6624N_AN_A6.62N_AN_AN_A
28H7625N_AN_A6.62N_AN_AN_A
29H8726N_AN_A6.6N_AN_AN_A
30H9727N_AN_A6.6N_AN_AN_A
31H2218N_AN_A4.78N_AN_AN_A
32H1117N_AN_A9.83N_AN_AN_A
33H5521N_AN_A4.81N_AN_AN_A
34H4420N_AN_A4.81N_AN_AN_A
35H3319N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:272.089602868
C13N14 Mass data:284.129860922
C12N15 Mass data:272.089602868
C13N15 Mass data:284.129860922

Miscellanea

Order_Status:DONE
Organism:bcl; eca; ece; ecj; eco; ecs; map; sac; sam; sar; sas; sau; sav; sep; ser; sfl; sfx; sha; ssp; abo; aci; aeh; atc; atu; baa; bab; baf; ban; bar; bas; bat; bbr; bbu; bca; bce; bcz; bfl; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bmf; bms; bpa; bpe; bpm; bpn; bps; bqu; bsu; bte; btk; buc; bur; cab; cac; cbu; cca; cch; ccr; cdi; cef; cgb; cgl; cmu; cpa; cpe; cpf; cpj; cpn; cpr; cps; cpt; cta; ctc; cte; ctr; cvi; dame; dar; dde; dra; dvu; eba; ecc; eci; ecp; efa; fnu; gbe; gka; gme; gox; gsu; hch; hdu; hin; hit; hma; hso; ilo; ko; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lsa; lxx; mag; mcp; mes; mfl; mga; mge; mhj; mhp; mhy; mlo; mmo; mmy; mpe; mpn; mpu; msu; msy; mta; net; neu; ngo; nma; nme; noc; nwi; oih; pac; pae; pat; pca; pcu; pfl; pfo; pha; plt; plu; pmu; pol; ppr; ppu; psb; psp; pst; rba; ret; reu; rfr; rme; rpa; rpb; rpc; rpd; rru; rso; rsp; saa; sab; sag; sak; san; sao; sbo; sco; sdn; sdy; sec; sgl; she; shm; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; spt; spy; spz; ssn; stc; sth; stl; stm; stt; sty; tbd; tde; tfu; tpa; tte; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ypa; ype; ypk; ypm; ypn; yps; zmo; meta; ljoh257314; ade; bci; bxe; cfe; dge; ecv; eli; hne; jan; lbu; ldb; lsl; mfa; mmc; mmr; mxa; nar; nha; pau; pen; rde; rpe; sal; sat; sfr; sfv; shn; sit; sph; spi; spj; spk; sru; xom
Location:Fridge C UW Box 4 F2
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_08641|
Comments: