Standard Compound Records

Database Entry: cq_00536

2D-Structure

3D-Structure

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Basic Information

Name:D-Sorbitol;D-Glucitol;L-Gulitol;Sorbitol
Synonyms:D-Sorbitol;D-Glucitol;L-Gulitol;Sorbitol;(-)-Sorbitol;1,2,3,4,5,6-Hexanehexol;15060-73-8;36134-87-9;3959-53-3;50-70-4;63800-20-4;75398-79-7;8013-15-8;8014-89-9;8036-93-9;8042-39-5;8045-74-7;8046-05-7;98201-93-5;AI3-19424;CCRIS 1898;Cholaxine;D-(-)-Sorbitol;D-1,2,3,4,5,6-Hexanehexol;D-Sorbite;D-Sorbol;Diakarmon;EINECS 200-061-5;Esasorb;FEMA No. 3029;Foodol D 70;Glucarine;Glucitol;Glucitol, D-;Gulitol;HSDB 801;Hexahydric alcohol;Karion;Karion (carbohydrate);Karion instant;Multitol;NSC 25944;Neosorb;Neosorb 20/60DC;Neosorb 70/02;Neosorb 70/70;Neosorb P 20/60;Neosorb P 60;Nivitin;Probilagol;SORBITOL;Sionit;Sionit K;Sionite;Sionon;Siosan;Sorbex M;Sorbex R;Sorbex RP;Sorbex S;Sorbex X;Sorbicolan;Sorbilande;Sorbite;Sorbitol F;Sorbitol FP;Sorbitol solutions;Sorbitol syrup C;Sorbo;Sorbol;Sorbostyl;Sorvilande;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
Molecular Weight:182.17176
Formula:C6H14O6
CAS:15060-73-8;36134-87-9;3959-53-3;50-70-4;63800-20-4;75398-79-7;8013-15-8;8014-89-9;8036-93-9;8042-39-5;8045-74-7;8046-05-7;98201-93-5
Isomeric SMILES:C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
Canonical SMILES:C(C(C(C(C(CO)O)O)O)O)O
InChI:InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
Experimental Water Solubility:2750.0 mg/mL [MULLIN,JW (1972)]
Predicted Water Solubility:234 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.20 [SANGSTER (1994)]
Predicted LogP(octanol-water):-2.68 [Predicted by ALOGPS]; -3.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00794
PubChem SID:148568
PubChem CID:5780
ChemIDplus:000050704
CHEBI:17924
HMDB:|HMDB00247|
PDB Component ID:|SOR|
MetaCyc ID:|SORBITOL|
UM-BBD ID:
BMRB ID:|D_sorbitol|

NMR related

MMCD Experimental_NMR: expnmr_00116 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00247||

HMDB_EXPERIMENTAL_CNMR: HMDB00247||

HMDB_EXPERIMENTAL_HSQC: HMDB00247||

HMDB_PREDICTED_HNMR: HMDB00247 ||

HMDB_PREDICTED_CNMR: HMDB00247 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3261225,24,20,145570.878.988N_AN_A
2C3251326,23,19,136570.867.466N_AN_A
3C3231125,17,21,114372.775.436N_AN_A
4O17823,3109N_AN_AN_AN_A
5C2211023,15,7,82164.468.277N_AN_A
6O15721,187N_AN_AN_AN_A
7O19925,51211N_AN_AN_AN_A
8C3241426,18,22,123372.774.616N_AN_A
9O18824,499N_AN_AN_AN_A
10C2221524,16,9,101164.471.388N_AN_A
11O16722,277N_AN_AN_AN_A
12O20926,61111N_AN_AN_AN_A
13H14626N_AN_A3.373.972N_AN_A
14H13625N_AN_A3.374.404N_AN_A
15H11523N_AN_A3.384.704N_AN_A
16H7421N_AN_A3.5554.625N_AN_A
17H8421N_AN_A3.8054.499N_AN_A
18H12524N_AN_A3.384.803N_AN_A
19H9422N_AN_A3.5554.447N_AN_A
20H10422N_AN_A3.8055.239N_AN_A
21H3217N_AN_A4.813.430N_AN_A
22H1115N_AN_A4.780.527N_AN_A
23H5319N_AN_A4.813.544N_AN_A
24H4218N_AN_A4.812.700N_AN_A
25H2116N_AN_A4.780.276N_AN_A
26H6320N_AN_A4.812.072N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00247||

C12N14 Mass data:182.079038182
C13N14 Mass data:188.099167209
C12N15 Mass data:182.079038182
C13N15 Mass data:188.099167209

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; atc; ath; atu; ava; bbu; bcl; bcz; bfr; bfs; bha; bja; bld; bli; blo; bma; bps; bsu; bth; bur; cal; cel; chy; cme; cne; cpe; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eath; eca; ecc; ece; ecj; eco; ecs; ecsi; ef; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gka; gox; gvi; hsa; lac; lic; lil; lin; ljo; lmf; lmo; lpl; map; mlo; mmu; msu; noc; oih; pac; pae; pfl; pmu; ppr; ppu; psb; pst; rba; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sfl; sf; sha; sma; sme; smu; spn; spo; spr; spt; sso; ssp; stm; sto; stt; sty; tde; tel; tma; tth; ttj; vch; vfi; vpa; vvu; vvy; ype; ypk; ypm; yps; zmo; aau; aba; abo; aeh; baa; bab; baf; ban; bar; bas; bat; bbr; bca; bce; bfl; bga; bhe; bmb; bme; bmf; bms; bpa; bpe; bpm; bpn; bqu; bta; bte; btk; buc; bxe; cab; cac; cbu; cca; cch; ccr; cdi; cef; cgb; cgl; cmu; cpa; cpf; cpj; cpn; cpr; cps; cpt; cta; ctc; cte; ctr; dar; dde; deh; dra; dvu; eba; eci; ecp; ecsv; efa; emte; esja; espu; fal; fnu; gbe; gme; gsu; hch; hdu; hin; hit; hma; hso; ilo; ko; lla; lma; lpf; lpn; lpp; lsa; lsl; lwe; lxx; mag; mcp; mes; mfl; mga; mge; mhj; mhp; mhy; mmo; mmy; mpe; mpn; mpu; msm; msy; mta; net; neu; ngo; nma; nme; nwi; osa; pat; pca; pcu; pfo; pha; plt; plu; pol; psp; ptr; rde; reh; ret; reu; rfr; rha; rle; rme; rpb; rpc; rpd; rru; saa; sab; sag; sak; san; sao; sbo; sde; sdn; sdy; sep; ser; sfx; sgl; she; shm; sil; son; spa; spb; spd; spg; spm; sps; spy; spz; ssc; ssn; stc; sth; stl; sus; tbd; tfu; tpa; tpe; tte; xac; xcb; xcc; xcv; xfa; xft; xla; xoo; xtr; ypa; ypn; avar240292; bhal86665; bmel29459; bmel359391; caulo; efae226185; goxy290633; linn1642; lmon169963; lmon265669; lpla220668; meta; mlot381; noce323261; pacn267747; pfa; rsph272943; saur93062; sent209261; sent295319; sent90370; smel382; styp99287; xaxo190486; xcam314565; ypse273123; ade; afm; ang; ani; aor; bam; bay; bbt; bci; bmn; bpd; bpl; bra; cbo; cfa; cfe; dge; ecv; eli; ent; fjo; gga; hne; jan; lbu; ldb; mfa; mmc; mmr; mxa; nar; nha; pau; pen; rpe; sal; sat; sen; sfr; sfv; shn; sit; sph; spi; spj; spk; spu; sru; ssa; tet; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;hmdb
Similar Structure:|cq_00986||cq_01106||cq_01090||cq_00280||cq_00977|
Comments: