Standard Compound Records

Database Entry: cq_00101

2D-Structure

3D-Structure

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Basic Information

Name:myo-Inositol;D-myo-Inositol;1D-myo-Inositol;L-myo-Inositol;1L-myo-Inositol;meso-Inositol;Inositol;Dambose;Cyclohexitol;Meat sugar;Bios I
Synonyms:myo-Inositol;D-myo-Inositol;1D-myo-Inositol;L-myo-Inositol;1L-myo-Inositol;meso-Inositol;Inositol;Dambose;Cyclohexitol;Meat sugar;Bios I;1,2,3,5-trans-4,6-Cyclohexanehexol, cis-;53319-35-0;87-89-8;AI3-16111;CCRIS 6745;EINECS 201-781-2;INOSITOL;Inosital;Inositene;Inositina;Inositol (VAN);Inositol, i-;Inositol, meso-;Inositol, myo-;Inositol, myo- (8CI);Insitolum;Iso-inositol;Isoinositol;Mesoinosit;Mesoinosite;Mesoinositol;Mesol;Mesovit;Myoinosite;Myoinositol;NSC 404118;Nucite;Phaseomannite;Phaseomannitol;Scyllite;cis-1,2,3,5-trans-4,6-Cyclohexanehexol;i-Inositol;cyclohexane-1,2,3,4,5,6-hexol;HMDB00160;HMDB00211;
Molecular Weight:180.15588
Formula:C6H12O6
CAS:53319-35-0;87-89-8
Isomeric SMILES:C1(C(C(C(C(C1O)O)O)O)O)O
Canonical SMILES:C1(C(C(C(C(C1O)O)O)O)O)O
InChI:InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1
Experimental Water Solubility:143 mg/mL at 19 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 143.0 mg/mL at 19 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:496 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.59 [Predicted by ALOGPS]; -2.7 [Predicted by PubChem via XLOGP]; -2.08 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00137
PubChem SID:149916
PubChem CID:892
ChemIDplus:000087898
CHEBI:17268
HMDB:|HMDB00160||HMDB00211|
PDB Component ID:
MetaCyc ID:|CPD-8055||CPD-8050||MYO-INOSITOL|
UM-BBD ID:
BMRB ID:|myo_inositol|

NMR related

MMCD Experimental_NMR: expnmr_00096 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00160|| HMDB00211||

HMDB_EXPERIMENTAL_CNMR: HMDB00211||

HMDB_EXPERIMENTAL_HSQC: HMDB00211||

HMDB_PREDICTED_HNMR: HMDB00160 ||

HMDB_PREDICTED_CNMR: HMDB00160 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O13319,197N_AN_AN_AN_A
2C319413,20,21,73172.478.203N_AN_A
3C320519,14,22,85172.478.080N_AN_A
4O14320,2117N_AN_AN_AN_A
5C322620,16,24,106172.478.250N_AN_A
6O16322,4127N_AN_AN_AN_A
7C324522,18,23,124172.478.205N_AN_A
8O18324,6107N_AN_AN_AN_A
9C323424,17,21,112172.478.075N_AN_A
10O17323,587N_AN_AN_AN_A
11C321719,23,15,91172.478.247N_AN_A
12O15321,377N_AN_AN_AN_A
13H7219N_AN_A3.334.331N_AN_A
14H8220N_AN_A3.334.336N_AN_A
15H10222N_AN_A3.334.350N_AN_A
16H12224N_AN_A3.334.331N_AN_A
17H11223N_AN_A3.334.333N_AN_A
18H9221N_AN_A3.334.351N_AN_A
19H1113N_AN_A4.812.193N_AN_A
20H2114N_AN_A4.812.157N_AN_A
21H4116N_AN_A4.812.214N_AN_A
22H6118N_AN_A4.812.193N_AN_A
23H5117N_AN_A4.812.164N_AN_A
24H3115N_AN_A4.812.214N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00160|| HMDB00211||

C12N14 Mass data:180.063388118
C13N14 Mass data:186.083517145
C12N15 Mass data:180.063388118
C13N15 Mass data:186.083517145

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfr; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; d; mo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkwa; dme; dmgr; dncr; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gox; gsu; gvi; hdu; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfl; pfu; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; reu; rfe; rno; rpa; rso; rsp; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; spt; spy; spz; sso; ssp; stc; stl; stm; sto; stt; sty; syc; syn; syw; tbd; tbr; tcr; tde; tel; tfu; tma; tth; ttj; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; aau; aba; abo; ace; ade; aeh; aha; art; azo; bam; bcc; bch; bci; bcn; bmf; bpm; bpn; bta; bte; bxe; cch; chu; cpf; cph; cpr; csa; cya; cyb; dbmo; dde; dre; eci; ecp; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gme; hch; hne; hso; hwa; jan; ko; lma; lsa; lsl; lwe; mag; mav; mbu; mes; mgm; mhu; mkm; mmc; mmr; msm; mst; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sak; sal; sat; sbo; sde; sdy; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; syd; sye; syf; syg; tcx; ter; tpe; xla; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; asp76114; avar240292; babo262698; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; nmen491; nmen65699; nmul323848; noce323261; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; past100379; pfa; pfur186497; pint246198; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rpro782; rsph272943; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scoe1902; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe299768; stok111955; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acr; afm; afw; ajs; ang; ani; aor; aph; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpl; bra; bvi; cbd; ccv; cfa; cmi; dge; ech; ecv; eli; ent; fjo; gga; gur; har; hha; kra; llm; lre; mbb; mbn; mem; mfa; mgi; mjl; mmq; mms; mmw; mpt; nis; oan; pau; pic; pla; pmb; pmc; pme; pmg; pmy; pna; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sao; sbl; sbm; sdn; sen; sfr; sfv; shn; smd; spc; spf; spo; spu; ssa; stp; swi; syr; syx; tet; tme; vei; vok; xau; xom; yen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_17951||cq_18696||cq_19263||cq_03457||cq_03458||cq_17948||cq_13922|
Comments: