Standard Compound Records

Database Entry: cq_00986

2D-Structure

3D-Structure

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Basic Information

Name:L-Iditol
Synonyms:L-Iditol;488-45-9;Iditol;hexane-1,2,3,4,5,6-hexol;HMDB01363;
Molecular Weight:182.17176
Formula:C6H14O6
CAS:488-45-9
Isomeric SMILES:C(C(C(C(C(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:853 mg/mL [HMP experimental]
Predicted Water Solubility:234 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.68 [Predicted by ALOGPS]; -3.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01507
PubChem SID:3884961
PubChem CID:453
ChemIDplus:000488459
CHEBI:18202
HMDB:|HMDB01363|
PDB Component ID:|SOR|
MetaCyc ID:|CPD-369|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2221024,16,9,102164.4N_AN_AN_A
2C3241122,26,18,124372.7N_AN_AN_A
3C3261224,25,20,146570.8N_AN_AN_A
4C3251226,23,19,135570.8N_AN_AN_A
5C3231125,21,17,113372.7N_AN_AN_A
6C2211023,15,7,81164.4N_AN_AN_A
7O17823,399N_AN_AN_AN_A
8O19925,51111N_AN_AN_AN_A
9O20926,61211N_AN_AN_AN_A
10O18824,4109N_AN_AN_AN_A
11O15721,177N_AN_AN_AN_A
12O16722,287N_AN_AN_AN_A
13H9422N_AN_A3.555N_AN_AN_A
14H10422N_AN_A3.805N_AN_AN_A
15H12524N_AN_A3.38N_AN_AN_A
16H14626N_AN_A3.37N_AN_AN_A
17H13625N_AN_A3.37N_AN_AN_A
18H11523N_AN_A3.38N_AN_AN_A
19H7421N_AN_A3.555N_AN_AN_A
20H8421N_AN_A3.805N_AN_AN_A
21H3217N_AN_A4.81N_AN_AN_A
22H5319N_AN_A4.81N_AN_AN_A
23H6320N_AN_A4.81N_AN_AN_A
24H4218N_AN_A4.81N_AN_AN_A
25H1115N_AN_A4.78N_AN_AN_A
26H2116N_AN_A4.78N_AN_AN_A

Mass Spectra related

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:hsa; avar240292; bhal86665; bjap224911; bpse28450; bsub1423; bthe226186; gvio251221; hinf71421; human; lpla220668; mlot381; noce323261; nsp103690; oihe182710; pacn267747; psp117; rsph272943; saur158878; saur158879; saur196620; saur93062; sepi176279; sepi176280; smel382; spom246200; ssol2287; tden243275; telo197221; ypes632; ypse273123
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_00536||cq_01106||cq_01090||cq_00280||cq_00977|
Comments: