Standard Compound Records

Database Entry: cq_00347

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Raffinose;Melitose;Melitriose;Gossypose;6G-alpha-D-galactosylsucrose
Synonyms:Raffinose;Melitose;Melitriose;Gossypose;6G-alpha-D-galactosylsucrose;512-69-6;C00492;(2S,3R,4R,5S,6S)-2-[[(2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol;(2S,3R,4R,5S,6S)-2-[[(2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6S)-2-[[(2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Molecular Weight:504.43708
Formula:C18H32O16
CAS:512-69-6
Isomeric SMILES:C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
InChI:InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
Experimental Water Solubility:203 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:682 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.36 [Predicted by ALOGPS]; -5.9 [Predicted by PubChem via XLOGP]; -6.76 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00492
PubChem SID:3775
PubChem CID:439242
ChemIDplus:
CHEBI:16634
HMDB:|HMDB03213|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|raffinose|

NMR related

MMCD Experimental_NMR: expnmr_00204 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4666247,48,65,511818104.5N_AN_AN_A
2O474366,543434N_AN_AN_AN_A
3O484466,593333N_AN_AN_AN_A
4C3656166,64,43,32151577.2N_AN_AN_A
5C2514766,35,16,174462.2N_AN_AN_A
6C3545047,46,56,21171796.7N_AN_AN_A
7C3595548,64,50,266680.7N_AN_AN_A
8C3646065,59,42,31101072.1N_AN_AN_A
9O433965,112929N_AN_AN_AN_A
10O353151,32121N_AN_AN_AN_A
11O464254,583232N_AN_AN_AN_A
12C3565254,61,37,23141474.4N_AN_AN_A
13C2504659,34,14,152262.2N_AN_AN_A
14O423864,102424N_AN_AN_AN_A
15C3585446,52,63,257775.8N_AN_AN_A
16C3615756,63,39,28121273.4N_AN_AN_A
17O373356,52828N_AN_AN_AN_A
18O343050,22020N_AN_AN_AN_A
19C2524858,44,18,193364.5N_AN_AN_A
20C3635958,61,41,309971.8N_AN_AN_A
21O393561,72626N_AN_AN_AN_A
22O444052,533030N_AN_AN_AN_A
23O413763,92323N_AN_AN_AN_A
24C3534944,45,55,201616105.0N_AN_AN_A
25O454153,573131N_AN_AN_AN_A
26C3555153,60,36,22131373.8N_AN_AN_A
27C3575345,62,49,245577.7N_AN_AN_A
28C3605655,62,38,27111173.4N_AN_AN_A
29O363255,42727N_AN_AN_AN_A
30C3625857,60,40,298871.5N_AN_AN_A
31C2494557,33,12,131162.2N_AN_AN_A
32O383460,62525N_AN_AN_AN_A
33O403662,82222N_AN_AN_AN_A
34O332949,11919N_AN_AN_AN_A
35H322865N_AN_A3.97N_AN_AN_A
36H161451N_AN_A3.665N_AN_AN_A
37H171451N_AN_A3.915N_AN_AN_A
38H211754N_AN_A5.03N_AN_AN_A
39H262259N_AN_A3.91N_AN_AN_A
40H312764N_AN_A3.65N_AN_AN_A
41H231956N_AN_A3.73N_AN_AN_A
42H141350N_AN_A3.535N_AN_AN_A
43H151350N_AN_A3.785N_AN_AN_A
44H252158N_AN_A4.0N_AN_AN_A
45H282461N_AN_A3.49N_AN_AN_A
46H181552N_AN_A3.375N_AN_AN_A
47H191552N_AN_A3.625N_AN_AN_A
48H302663N_AN_A3.4N_AN_AN_A
49H201653N_AN_A5.03N_AN_AN_A
50H221855N_AN_A3.73N_AN_AN_A
51H242057N_AN_A3.76N_AN_AN_A
52H272360N_AN_A3.49N_AN_AN_A
53H292562N_AN_A3.4N_AN_AN_A
54H121249N_AN_A3.535N_AN_AN_A
55H131249N_AN_A3.785N_AN_AN_A
56H111143N_AN_A4.81N_AN_AN_A
57H3335N_AN_A4.78N_AN_AN_A
58H101042N_AN_A4.81N_AN_AN_A
59H5537N_AN_A4.81N_AN_AN_A
60H2234N_AN_A4.78N_AN_AN_A
61H7739N_AN_A4.81N_AN_AN_A
62H9941N_AN_A4.81N_AN_AN_A
63H4436N_AN_A4.81N_AN_AN_A
64H6638N_AN_A4.81N_AN_AN_A
65H8840N_AN_A4.81N_AN_AN_A
66H1133N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:504.169034981
C13N14 Mass data:522.229422061
C12N15 Mass data:504.169034981
C13N15 Mass data:522.229422061

Miscellanea

Order_Status:DONE
Organism:ago; atc; ath; atu; baa; ban; bar; bat; bce; bcl; bfr; bfs; bha; bld; bli; blo; bps; bsu; bth; btk; cac; cdi; cef; cgb; cgl; cjk; cme; cne; cpe; dame; dbmo; dcnb; ddha; ddpo; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eath; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; ehan; ehvu; elco; eles; e; sa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; ezma; ftu; gka; hma; hsa; lac; lic; lil; ljo; lpl; map; mfl; mlo; mmo; mmu; msu; pac; pfl; pmu; ppr; psb; psp; pst; rpa; rso; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; spa; spb; spg; spm; spn; spo; sp; sps; spt; spy; spz; ssp; stc; stl; stm; stt; sty; tde; tma; tth; ttj; vch; vfi; vpa; vvu; vvy; ype; ypk; ypm; yps; zmo; aau; aba; aha; bpm; btl; cpf; cpr; eci; ecp; elsa; emte; espu; fal; ftf; ftl; ko; lma; lsa; lsl; mag; msm; osa; pat; ptr; rde; ret; rle; rpb; saa; sab; sao; sbo; sde; sdy; spd; sph; spi; spj; spk; spr; ssn; sus; tpe; ypa; ypn; afm; ang; ani; aor; apl; bay; bpl; bra; cbe; cdf; cfa; dge; ecv; eli; ent; fjo; gga; nar; sen; sfv; sit; spf; ssa; syx; tet; tpt; vco; yen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_04934|
Comments: