Standard Compound Records

Database Entry: cq_00736

2D-Structure

3D-Structure

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Basic Information

Name:alpha,alpha-Trehalose;alpha,alpha'-Trehalose;Trehalose
Synonyms:alpha,alpha-Trehalose;alpha,alpha'-Trehalose;Trehalose;99-20-7;EINECS 202-739-6;Ergot sugar;Mycose;NSC 2093;Natural trehalose;TREHALOSE;TREHALOSE, DIHYDRATE;alpha-D-Glucopyranoside, alpha-D-glucopyranosyl;alpha-D-Trehalose;(2S,3S,4R,5R,6R)-2-methylol-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol;HMDB00975;
Molecular Weight:342.29648
Formula:C12H22O11
CAS:99-20-7
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
InChI:InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 571 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.98 [Predicted by ALOGPS]; -4.1 [Predicted by PubChem via XLOGP]; -5.48 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01083
PubChem SID:150495
PubChem CID:7427
ChemIDplus:000099207
CHEBI:16551
HMDB:|HMDB00975|
PDB Component ID:|TRE|
MetaCyc ID:|TREHALOSE|
UM-BBD ID:
BMRB ID:|D_trehalose|

NMR related

MMCD Experimental_NMR: expnmr_00127 ||

HMDB_EXPERIMENTAL_CNMR: HMDB00975||

HMDB_EXPERIMENTAL_HSQC: HMDB00975||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3361831,32,38,13111198.994.223N_AN_A
2O311536,372323N_AN_AN_AN_A
3O321636,402121N_AN_AN_AN_A
4C3381936,42,25,159974.174.516N_AN_A
5C3371831,33,39,14121198.994.660N_AN_A
6C3402032,44,34,173377.786.348N_AN_A
7C3422138,44,27,197773.480.598N_AN_A
8O251238,31919N_AN_AN_AN_A
9O331637,412221N_AN_AN_AN_A
10C3391937,43,26,1610974.174.895N_AN_A
11C3442240,42,29,215571.571.424N_AN_A
12C2341740,23,9,101162.260.834N_AN_A
13O271342,51717N_AN_AN_AN_A
14C3412033,45,35,184377.787.871N_AN_A
15C3432139,45,28,208773.476.340N_AN_A
16O261239,42019N_AN_AN_AN_A
17O291444,71515N_AN_AN_AN_A
18O231134,11313N_AN_AN_AN_A
19C3452241,43,30,226571.573.441N_AN_A
20C2351741,24,11,122162.262.826N_AN_A
21O281343,61817N_AN_AN_AN_A
22O301445,81615N_AN_AN_AN_A
23O241135,21413N_AN_AN_AN_A
24H13636N_AN_A5.036.601N_AN_A
25H15738N_AN_A3.734.294N_AN_A
26H14637N_AN_A5.036.715N_AN_A
27H17840N_AN_A3.765.419N_AN_A
28H19942N_AN_A3.494.276N_AN_A
29H16739N_AN_A3.734.328N_AN_A
30H211044N_AN_A3.44.310N_AN_A
31H9534N_AN_A3.5354.063N_AN_A
32H10534N_AN_A3.7855.467N_AN_A
33H18841N_AN_A3.764.967N_AN_A
34H20943N_AN_A3.495.010N_AN_A
35H221045N_AN_A3.44.485N_AN_A
36H11535N_AN_A3.5354.212N_AN_A
37H12535N_AN_A3.7855.934N_AN_A
38H3225N_AN_A4.812.871N_AN_A
39H5327N_AN_A4.810.329N_AN_A
40H4226N_AN_A4.813.304N_AN_A
41H7429N_AN_A4.810.369N_AN_A
42H1123N_AN_A4.783.672N_AN_A
43H6328N_AN_A4.810.348N_AN_A
44H8430N_AN_A4.810.454N_AN_A
45H2124N_AN_A4.780.667N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00975||

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:aci; ago; ana; ath; ava; baa; ban; bar; bat; bca; bce; bcl; bcz; bha; bja; bld; bli; bma; bps; bsu; btk; bur; cal; cbu; cdi; cef; cel; cgb; cgl; chy; cjk; cme; cne; cpe; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eath; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; efa; egma; egra; ehan; ehvu; elco; emtr; eosa; epba; epta; esbi; esof; estu; evvi; ezma; ftu; gka; gox; gsu; hsa; lin; lmf; lmo; lpf; lpp; lxx; map; mbo; mfl; mle; mlo; mmo; mmu; mmy; mpa; msu; mtc; mth; mtu; noc; nwi; pac; pae; pfl; plu; ppr; psp; pto; reu; rpa; rso; rsp; sac; sag; am; san; sar; sas; sau; sav; sce; sec; sfl; sfx; sha; smu; spa; spg; spm; spn; spo; spr; sps; spt; spy; ssp; stc; stl; stm; stt; sty; syw; tac; ttj; tvo; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; aau; aav; aba; abo; ade; aeh; ajs; atc; atu; azo; bab; baf; bam; bas; bbr; bbu; bch; bcn; bfl; bga; bhe; blo; bmb; bme; bmf; bms; bpa; bpe; bpm; bpn; bqu; bte; buc; bxe; cab; cac; cca; cch; ccr; cmu; cpa; cpf; cpj; cpn; cpr; cps; cpt; csa; cta; ctc; cte; ctr; cya; cyb; dar; dde; dra; dvu; eba; eci; ecp; esja; fal; fnu; fra; ftl; gbe; gfo; gme; hch; hdu; hin; hit; hma; hne; hso; ilo; ko; lac; lic; lil; ljo; lla; lpl; lpn; lsa; mag; mav; mcp; mes; mga; mge; mhj; mhp; mhy; mmr; mpe; mpn; mpu; msm; msy; mta; mtp; mxa; nar; net; neu; ngo; nha; nma; nme; oih; pat; pca; pcu; pen; pfo; pha; pis; plt; pmu; pna; pol; ppu; psb; pst; ptr; rba; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sak; sam; sao; sat; sbo; sco; sdn; sdy; sep; ser; sfr; sgl; she; shm; sil; sma; sme; son; spb; spz; sru; ssn; sth; syg; tbd; tde; tfu; tpa; tte; vfi; xfa; xft; ypa; ypn; zmo; afer243159; anae240017; asp62977; avar240292; bsui204722; cbur227377; cglu196627-1; cjei306537; ddes207559; frant; gmet269799; goxy290633; human; laci272621; ljoh257314; mbar269797; mhyo295358; mlep1769; mmyc44101; mtbcdc; mtbrv; nmen491; nmen65699; nmul323848; noce323261; nwin323098; pacn267747; pcar338963; pmar74546; reut264198; rsph272943; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; ssp1131-1; ssp1131; sthe292459; tkod69014; twhi203267; vcho243277; vcho; vfis312309; vpar223926; xaxo190486; xcam314565; afm; afw; ani; aor; bbt; bci; bml; bmn; bmv; bpd; bpl; bra; bvi; cbd; cfa; cfe; cmi; dge; ecv; eli; ent; fjo; jan; lbu; ldb; lsl; mbb; mem; mfa; mmc; mpt; oan; pap; pas; pau; pcl; pcr; pic; pla; rde; rsh; rsq; sal; sen; sfv; shn; sit; smd; sph; spi; spj; spk; spu; swi; syr; syx; tan; tet; vei; xau; xom
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_18734|
Comments: