Standard Compound Records

Database Entry: cq_00058

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Sucrose;Cane sugar;Saccharose;1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside
Synonyms:Sucrose;Cane sugar;Saccharose;1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside;(alpha-D-Glucosido)-beta-D-fructofuranoside;100405-08-1;104242-10-6;131932-12-2;146054-35-5;146187-04-4;151756-02-4;220376-22-7;29253-78-9;29764-06-5;30027-72-6;47167-52-2;47185-09-1;47257-91-0;50857-68-6;51909-69-4;57-50-1;64533-66-0;65545-99-5;75398-84-4;76056-38-7;78654-77-0;80165-03-3;8027-47-2;8030-20-4;85456-51-5;86101-30-6;87430-66-8;92004-84-7;AI3-09085;Amerfand;Amerfond;Beet sugar;CCRIS 2120;Confectioner's sugar;D-Sucrose;EINECS 200-334-9;Fructofuranoside, alpha-D-glucopyranosyl, beta-D;Glucopyranoside, beta-D-fructofuranosyl, alpha-D;Granulated sugar;HSDB 500;Microse;NCI-C56597;NSC 406942;Rock candy;Rohrzucker;SUCROSE;Saccharum;Sucraloxum [INN-Latin];Sucrose [USAN:JAN];Sucrose, dust;Sucrose, pure;Sugar;Table sugar;White sugar;alpha-D-Glucopyranoside, beta-D-fructofuranosyl;alpha-D-Glucopyranoside, beta-D-fructofuranosyl-;alpha-D-Glucopyranosyl beta-D-fructofuranoside;beta-D-Fructofuranosyl alpha-D-glucopyranoside;beta-D-Fructofuranosyl-alpha-D-glucopyranoside;(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol;(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;HMDB00258;;(+)-Sucrose;D-(+)-Saccharose;D-(+)-Sucrose;GNE 410;Manalox AS;Sucralox;b -D-Fructofuranosyl a-D-glucopyranoside;b-D-Fructofuranosyl a-D-glucopyranoside;b-D-fructofuranosyla-D-Glucopyranoside;2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight:342.29648
Formula:C12H22O11
CAS:100405-08-1;104242-10-6;131932-12-2;146054-35-5;146187-04-4;151756-02-4;220376-22-7;29253-78-9;29764-06-5;30027-72-6;47167-52-2;47185-09-1;47257-91-0;50857-68-6;51909-69-4;57-50-1;64533-66-0;65545-99-5;75398-84-4;76056-38-7;78654-77-0;80165-03-3;8027-47-
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
InChI:InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
Experimental Water Solubility:2100.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:791 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.70 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.63 [Predicted by ALOGPS]; -4.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00089
PubChem SID:148828
PubChem CID:5988
ChemIDplus:000057501
CHEBI:17992
HMDB:|HMDB00258|
PDB Component ID:|SCR||SUC|
MetaCyc ID:|SUCROSE|
UM-BBD ID:
BMRB ID:|sucrose|

NMR related

MMCD Experimental_NMR: expnmr_00120 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00258||

HMDB_EXPERIMENTAL_CNMR: HMDB00258||

HMDB_EXPERIMENTAL_HSQC: HMDB00258||

HMDB_PREDICTED_HNMR: HMDB00258 ||

HMDB_PREDICTED_CNMR: HMDB00258 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4454244,33,32,361212104.5117.733N_AN_A
2C3373438,32,31,15111196.799.905N_AN_A
3C3444145,43,30,22101077.286.069N_AN_A
4C3383537,41,26,169974.475.677N_AN_A
5O333045,402222N_AN_AN_AN_A
6O322945,372323N_AN_AN_AN_A
7C3413838,42,27,198873.476.082N_AN_A
8O312837,392121N_AN_AN_AN_A
9C3434044,40,29,217772.180.752N_AN_A
10C3423941,39,28,206671.580.027N_AN_A
11C3403733,43,35,185580.786.120N_AN_A
12C3393631,42,34,174477.770.796N_AN_A
13C2363345,25,13,143362.266.412N_AN_A
14O302744,82020N_AN_AN_AN_A
15O262338,41919N_AN_AN_AN_A
16O272441,51818N_AN_AN_AN_A
17O292643,71717N_AN_AN_AN_A
18O282542,61616N_AN_AN_AN_A
19C2353240,24,11,122262.272.801N_AN_A
20C2343139,23,9,101162.273.073N_AN_A
21O252236,31515N_AN_AN_AN_A
22O242135,21414N_AN_AN_AN_A
23O232034,11313N_AN_AN_AN_A
24H151237N_AN_A5.036.457N_AN_A
25H221944N_AN_A3.974.153N_AN_A
26H161338N_AN_A3.734.486N_AN_A
27H191641N_AN_A3.495.034N_AN_A
28H211843N_AN_A3.654.350N_AN_A
29H201742N_AN_A3.44.277N_AN_A
30H181540N_AN_A3.915.247N_AN_A
31H171439N_AN_A3.765.451N_AN_A
32H131136N_AN_A3.6654.951N_AN_A
33H141136N_AN_A3.9154.633N_AN_A
34H111035N_AN_A3.5355.009N_AN_A
35H121035N_AN_A3.7854.934N_AN_A
36H9934N_AN_A3.5354.789N_AN_A
37H10934N_AN_A3.7855.376N_AN_A
38H8830N_AN_A4.813.748N_AN_A
39H4426N_AN_A4.812.909N_AN_A
40H5527N_AN_A4.812.359N_AN_A
41H7729N_AN_A4.811.003N_AN_A
42H6628N_AN_A4.813.664N_AN_A
43H3325N_AN_A4.782.642N_AN_A
44H2224N_AN_A4.780.085N_AN_A
45H1123N_AN_A4.780.515N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00258||

C12N14 Mass data:342.116211549
C13N14 Mass data:354.156469603
C12N15 Mass data:342.116211549
C13N15 Mass data:354.156469603

Miscellanea

Order_Status:DONE
Organism:ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bca; bce; bcl; bcz; bfr; bfs; bha; bja; bld; bli; blo; bma; bps; bsu; bth; btk; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cne; cpe; cps; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dra; dsba; dsmi; dspd; dtni; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gox; gvi; hma; hsa; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpl; map; mbo; mca; mfl; mlo; mmo; mmu; mmy; mp; msu; mtc; mtu; neu; nfa; noc; oih; pac; pai; pfl; pha; plu; pma; pmm; pmn; pmu; poy; ppr; psb; psp; pst; pto; rba; rno; rpa; rso; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; stl; st; sto; stt; sty; syw; tac; tde; tfu; tma; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; ype; ypk; ypm; yps; zmo; aau; aba; abo; aci; aeh; aha; art; bab; baf; bam; bas; bbr; bbu; bch; bcn; bfl; bga; bhe; bmb; bme; bmf; bms; bpa; bpe; bpm; bpn; bqu; bta; bte; btl; buc; cab; cbu; cca; cch; cfa; chu; cmu; cno; cpa; cpf; cpj; cpn; cpr; cpt; cta; ctc; cte; ctr; cvi; cya; cyb; dar; dde; dvu; eci; ecp; ecsv; emte; esja; espu; fal; fnu; fra; ftf; ftl; gbe; gfo; gme; gsu; hch; hdu; hin; hit; hso; ilo; ko; lma; lpf; lpn; lpp; lsa; lsl; lwe; lxx; mag; mcp; mes; mga; mge; mhj; mhp; mhy; mpa; mpe; mpn; mpu; msm; msy; mta; nar; net; ngo; nma; nme; nmu; nwi; osa; pae; pat; pca; pcu; pfo; pis; plt; pmi; pol; ppu; ptr; rde; ret; reu; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rsp; rxy; saa; sab; sao; sat; sbo; sde; sdn; sdy; sfr; sgl; she; shm; sil; sit; spd; sph; spi; spj; spk; ssc; ssn; sth; stm; sus; syd; sye; syg; tbd; tbr; tcx; tel; ter; tpa; tpe; xfa; xft; xoo; ypa; ypn; afer243159; aful2234; amar234826; anae240017; asp62977; avar240292; bant191218; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; frant; goxy290633; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nwin323098; pacn267747; past100379; pfa; rsph272943; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; twhi203267; vcho243277; vcho; vfis312309; wpip955; wsuc844; xaxo190486; xfas183190; ade; afm; ang; ani; aor; apl; asu; bay; bci; bml; bmn; bmv; bpd; bpl; bra; bvi; bxe; cbe; cdf; cfe; cmi; csa; dge; ecv; eli; ent; fjo; fno; gga; hne; jan; lbu; ldb; llm; lre; mbb; mfa; mmc; mmr; mse; mxa; nha; pas; pau; pcl; pen; pic; pmb; pmc; pme; pmg; rpe; sal; sbl; sbm; sen; sfv; shn; spf; spu; sru; ssa; syr; syx; tet; tme; tpt; vco; xom; yen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: