Standard Compound Records

Database Entry: cq_00953

2D-Structure

3D-Structure

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Basic Information

Name:Salicin;Salicoside
Synonyms:Salicin;Salicoside;138-52-3;C01451;(2S,3S,4R,5R,6R)-2-methylol-6-(2-methylolphenoxy)tetrahydropyran-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol
Molecular Weight:286.27782
Formula:C13H18O7
CAS:138-52-3
Isomeric SMILES:C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical SMILES:C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
InChI:InChI=1/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Experimental Water Solubility:40 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:26.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.22 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.14 [Predicted by ALOGPS]; -0.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01451
PubChem SID:4628
PubChem CID:439503
ChemIDplus:
CHEBI:17814
HMDB:|HMDB03546|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00395 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3272526,29,711120.5N_AN_AN_A
2C3262427,28,622128.5N_AN_AN_A
3C3292727,31,933127.5N_AN_AN_A
4C3282626,30,844114.5N_AN_AN_A
5C2323031,19,10,115562.1N_AN_AN_A
6C2333138,20,12,136662.2N_AN_AN_A
7C4312929,32,3077127.5N_AN_AN_A
8C4302828,31,2488153.5N_AN_AN_A
9C3383633,37,25,189977.7N_AN_AN_A
10C3373538,36,23,17101071.5N_AN_AN_A
11C3363437,35,22,16111173.4N_AN_AN_A
12C3353336,34,21,15121273.4N_AN_AN_A
13C3343235,25,24,141313102.0N_AN_AN_A
14O191732,11414N_AN_AN_AN_A
15O201833,21515N_AN_AN_AN_A
16O232137,51616N_AN_AN_AN_A
17O222036,41717N_AN_AN_AN_A
18O211935,31818N_AN_AN_AN_A
19O252338,342020N_AN_AN_AN_A
20O242230,341919N_AN_AN_AN_A
21H101032N_AN_A4.79N_AN_AN_A
22H111032N_AN_A4.79N_AN_AN_A
23H121133N_AN_A3.535N_AN_AN_A
24H131133N_AN_A3.785N_AN_AN_A
25H181638N_AN_A3.76N_AN_AN_A
26H171537N_AN_A3.4N_AN_AN_A
27H161436N_AN_A3.49N_AN_AN_A
28H151335N_AN_A3.91N_AN_AN_A
29H141234N_AN_A5.88N_AN_AN_A
30H7727N_AN_A6.75N_AN_AN_A
31H6626N_AN_A6.96N_AN_AN_A
32H9929N_AN_A7.08N_AN_AN_A
33H8828N_AN_A6.7N_AN_AN_A
34H1119N_AN_A5.39N_AN_AN_A
35H2220N_AN_A4.78N_AN_AN_A
36H5523N_AN_A4.81N_AN_AN_A
37H4422N_AN_A4.81N_AN_AN_A
38H3321N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:286.105252932
C13N14 Mass data:299.148865824
C12N15 Mass data:286.105252932
C13N15 Mass data:299.148865824

Miscellanea

Order_Status:DONE
Organism:eca; ece; ecj; eco; ecs; map; abo; aci; aeh; atc; atu; baa; bab; baf; ban; bar; bas; bat; bbr; bbu; bca; bce; bcl; 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; sac; sag; sak; sam; san; sao; sar; sas; sau; sav; sbo; sco; sdn; sdy; sec; sep; ser; sfl; sfx; sgl; sha; she; shm; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; spt; spy; spz; ssn; ssp; 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; 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 2 B4
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: drug