Standard Compound Records

Database Entry: cq_01090

2D-Structure

3D-Structure

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Basic Information

Name:Galactitol;Dulcitol;Dulcose
Synonyms:Galactitol;Dulcitol;Dulcose;18089-21-9;40742-76-5;608-66-2;AI3-19423;D-Dulcitol;DULCITOL;Dulcite;EINECS 210-165-2;Euonymit;Melampyrin;Melampyrit;NSC 1944;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;HMDB00107;;meso-galactitol;(2S,3R,4S,5R)-hexane-1,2,3,4,5,6-hexol
Molecular Weight:182.17176
Formula:C6H14O6
CAS:18089-21-9;40742-76-5;608-66-2
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-
Experimental Water Solubility:31 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 31.0 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:229 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.10 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.68 [Predicted by ALOGPS]; -3.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01697
PubChem SID:155160
PubChem CID:11850
ChemIDplus:000608662
CHEBI:16813
HMDB:|HMDB00107|
PDB Component ID:
MetaCyc ID:|GALACTITOL|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00107||

HMDB_EXPERIMENTAL_CNMR: HMDB00107||

HMDB_EXPERIMENTAL_HSQC: HMDB00107||

HMDB_PREDICTED_HNMR: HMDB00107 ||

HMDB_PREDICTED_CNMR: HMDB00107 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O15721,177N_AN_AN_AN_A
2C2211015,23,7,81164.4N_AN_AN_A
3C3231121,25,17,113372.7N_AN_AN_A
4C3251223,26,19,135570.8N_AN_AN_A
5C3261225,24,20,146570.8N_AN_AN_A
6C3241126,22,18,124372.7N_AN_AN_A
7C2221024,16,9,102164.4N_AN_AN_A
8O16722,287N_AN_AN_AN_A
9O18824,4109N_AN_AN_AN_A
10O20926,61211N_AN_AN_AN_A
11O19925,51111N_AN_AN_AN_A
12O17823,399N_AN_AN_AN_A
13H7421N_AN_A3.555N_AN_AN_A
14H8421N_AN_A3.805N_AN_AN_A
15H11523N_AN_A3.38N_AN_AN_A
16H13625N_AN_A3.37N_AN_AN_A
17H14626N_AN_A3.37N_AN_AN_A
18H12524N_AN_A3.38N_AN_AN_A
19H9422N_AN_A3.555N_AN_AN_A
20H10422N_AN_A3.805N_AN_AN_A
21H1115N_AN_A4.78N_AN_AN_A
22H2116N_AN_A4.78N_AN_AN_A
23H4218N_AN_A4.81N_AN_AN_A
24H6320N_AN_A4.81N_AN_AN_A
25H5319N_AN_A4.81N_AN_AN_A
26H3217N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00107||

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

Miscellanea

Order_Status:Not ordered
Organism:aci; bbu; bcl; bha; bth; cac; cal; cvi; daga; dame; dbmo; dcgr; dcin; ddha; ddpo; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; ecc; ece; ecj; eco; ecs; ecsi; efa; ehi; elco; emtr; etae; hsa; lac; lin; ljo; lmf; lmo; lpl; map; mmu; oih; pac; rno; rpa; sac; sag; sam; san; sar; sas; sau; sav; sce; se; sfl; sfx; spa; spg; spm; spn; spr; sps; spt; spy; stm; stt; sty; tte; yps; aba; abo; aeh; atc; atu; baa; bab; baf; ban; bar; bas; bat; bbr; bca; bce; bcz; bfl; bga; bhe; bja; bld; bli; blo; bma; bmb; bme; bmf; bms; bpa; bpe; bpm; bpn; bps; bqu; bsu; bta; bte; btk; buc; bur; cab; cbu; cca; cch; ccr; cdi; cef; cgb; cgl; cmu; cpa; cpe; cpf; cpj; cpn; cpr; cps; cpt; cta; ctc; cte; ctr; dar; dde; dra; dvu; eba; eca; eci; ecp; ecsv; emte; esja; espu; fnu; gbe; gka; gme; gox; gsu; hch; hdu; hin; hit; hma; hso; ilo; ko; lic; lil; lla; lpf; 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; pae; pat; pca; pcu; pfl; pfo; pha; plt; plu; pmu; pol; ppr; ppu; psb; psp; pst; ptr; rba; reh; ret; reu; rfr; rme; rpb; rpc; rpd; rru; rso; rsp; saa; sab; sak; sao; sbo; sco; sdn; sdy; sec; sep; ser; sgl; sha; she; shm; sil; sma; sme; smu; son; spb; spz; ssc; ssn; ssp; stc; sth; stl; sus; tbd; tde; tfu; tpa; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xla; xoo; xtr; ypa; ype; ypk; ypm; ypn; zmo; ljoh257314; saur158879; ade; bci; bxe; cfa; cfe; dge; ecv; eli; gga; 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; spu; sru; tet; xom
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_00986||cq_00536||cq_01106||cq_00280||cq_00977|
Comments: