Standard Compound Records

Database Entry: cq_00280

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Mannitol;D-Mannitol
Synonyms:Mannitol;D-Mannitol;123897-58-5;4-01-00-02841 (Beilstein Handbook Reference);69-65-8;75398-80-0;85085-15-0;BRN 1721898;CCRIS 369;Cordycepic acid;Diosmol;EINECS 200-711-8;HSDB 714;Invenex;Isotol;MANNITOL;Maniton-S;Manna sugar;Mannazucker;Mannidex;Mannigen;Mannistol;Mannit;Mannite;Mannitol (VAN);Mannitol [USAN];Mannitol, D-;Mannogem 2080;Marine Crystal;NCI-C50362;NSC 407017;Osmitrol;Osmofundin;Osmosal;Resectisol;SDM No. 35;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;HMDB00765;;1,2,3,4,5,6-Hexanehexol;Cordycepate;D(-)-mannitol;D-(-)-mannitol;Hexahydroxyhexane;Hexanhexol;Hexitol;MAN;MTL;Manicol;Maniton s;Mannit p;Mushroom sugar
Molecular Weight:182.17176
Formula:C6H14O6
CAS:123897-58-5;69-65-8;75398-80-0;85085-15-0
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:216 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 216.0 mg/mL [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:C00392
PubChem SID:149173
PubChem CID:6251
ChemIDplus:000069658
CHEBI:16899
HMDB:|HMDB00765|
PDB Component ID:|MTL|
MetaCyc ID:|SORBITOL||MANNITOL||CPD-369||GALACTITOL|
UM-BBD ID:
BMRB ID:|D_mannitol|

NMR related

MMCD Experimental_NMR: expnmr_00092 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00765||

HMDB_EXPERIMENTAL_HSQC: HMDB00765||

HMDB_PREDICTED_HNMR: HMDB00765 ||

HMDB_PREDICTED_CNMR: HMDB00765 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3241126,22,18,124372.773.984N_AN_A
2C3261224,25,20,146570.872.962N_AN_A
3C3251226,23,19,135570.872.962N_AN_A
4C3231125,21,17,113372.773.984N_AN_A
5C2211023,15,7,81164.471.403N_AN_A
6C2221024,16,9,102164.471.403N_AN_A
7O20926,61211N_AN_AN_AN_A
8O19925,51111N_AN_AN_AN_A
9O17823,399N_AN_AN_AN_A
10O15721,177N_AN_AN_AN_A
11O16722,287N_AN_AN_AN_A
12O18824,4109N_AN_AN_AN_A
13H12524N_AN_A3.384.691N_AN_A
14H14626N_AN_A3.374.815N_AN_A
15H13625N_AN_A3.374.815N_AN_A
16H11523N_AN_A3.384.691N_AN_A
17H7421N_AN_A3.5554.509N_AN_A
18H8421N_AN_A3.8055.048N_AN_A
19H9422N_AN_A3.5554.509N_AN_A
20H10422N_AN_A3.8055.048N_AN_A
21H6320N_AN_A4.810.266N_AN_A
22H5319N_AN_A4.810.266N_AN_A
23H3217N_AN_A4.812.736N_AN_A
24H1115N_AN_A4.780.372N_AN_A
25H2116N_AN_A4.780.372N_AN_A
26H4218N_AN_A4.812.736N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00765||

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:atc; atu; bab; bas; bcl; bha; bld; bma; bps; bsu; buc; bur; cac; ccr; cgb; cgl; cpe; eca; ecc; ece; ecj; eco; ecs; efa; gka; lin; lla; lmf; lmo; lpl; lxx; map; mhj; mhp; mhy; mlo; mmy; mpa; mpn; mpu; msu; oih; pac; pmu; ppr; rso; rsp; sac; sam; sar; sas; sau; sav; sec; sfl; sfx; sha; sme; smu; spa; spn; spr; spt; ssp; sth; stm; stt; sty; tte; vch; vfi; vpa; vvu; vvy; ype; ypk; ypm; yps; hsa; abo; aci; aeh; baa; baf; ban; bar; bat; bbr; bbu; bca; bce; bcz; bfl; bga; bhe; bja; bli; blo; bmb; bme; bmf; bms; bpa; bpe; bpm; bpn; bqu; bte; btk; bxe; cab; cbu; cca; cch; cdi; cef; cmu; cpa; cpf; cpj; cpn; cpr; cps; cpt; cta; ctc; cte; ctr; cvi; dame; dar; dde; dra; dvu; eba; eci; ecp; fnu; gbe; gme; gox; gsu; hch; hdu; hin; hit; hma; hso; ilo; ko; lac; lic; lil; ljo; lpf; lpn; lpp; lsa; mag; mav; mcp; mes; mfl; mga; mge; mmo; mpe; msy; mta; net; neu; ngo; nma; nme; noc; nwi; pae; pat; pca; pcu; pen; pfl; pfo; pha; plt; plu; pol; ppu; psb; psp; pst; rba; rde; ret; reu; rfr; rha; rle; rme; rpa; rpb; rpc; rpd; rru; saa; sab; sag; sak; san; sao; sbo; sco; sdn; sdy; sep; ser; sgl; she; shm; sil; sma; son; spb; spg; spm; sps; spy; spz; ssn; stc; stl; tbd; tde; tfu; tpa; xac; xcb; xcc; xcv; xfa; xft; xoo; ypa; ypn; zmo; 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; agro; asp76114; baph224915; bmal243160; bpse28450; bsub1423; btha57975; cace1488; cglu196627-1; cglu196627; ecar218491; ecol83334-1; gkau235909; iloi283942; llac1360; lxyl281090; mhyo295358; mkan190192; mmyc44101; mpul2107; msme246196; neur228410; oihe182710; paer287; phal326442; ppro298386; psyr223283; rrub269796; saur158878; saur158879; saur196620; saur282458; saur282459; sfle198214; spne1313; spne170187; spyo295319; tten119072; vvul196600; vvul216895; ypes187410; ypes229193; ypes632; bjap224911; bthe226186; gvio251221; hinf71421; human; nsp103690; psp117; sepi176279; sepi176280; spom246200; ssol2287; tden243275; telo197221; ljoh257314; ade; bam; bci; cfe; dge; ecv; eli; hne; jan; lbu; ldb; lsl; mfa; mmc; mmr; mxa; nar; nha; pau; rpe; sal; sat; sfr; sfv; shn; sit; sph; spi; spj; spk; sru; xom
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_00986||cq_00536||cq_01106||cq_01090||cq_00977|
Comments: