Standard Compound Records

Database Entry: cq_03458

2D-Structure

3D-Structure

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Basic Information

Name:scyllo-Inositol
Synonyms:scyllo-Inositol;488-59-5;Quercinitol;Scyllitol;Scyllo-inositol;cyclohexane-1,2,3,4,5,6-hexol
Molecular Weight:180.15588
Formula:C6H12O6
CAS:488-59-5
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:1.01E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:484.90 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.08 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06153
PubChem SID:669687
PubChem CID:892
ChemIDplus:000488595
CHEBI:10642
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-8055||CPD-8050|
UM-BBD ID:
BMRB ID:|scyllo_inositol|

NMR related

MMCD Experimental_NMR: expnmr_00114 ||

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
2C319413,20,21,73172.478.314N_AN_A
3C320419,14,22,85172.478.149N_AN_A
4O14320,2117N_AN_AN_AN_A
5C322420,16,24,106172.478.266N_AN_A
6O16322,4127N_AN_AN_AN_A
7C324422,18,23,124172.478.148N_AN_A
8O18324,6107N_AN_AN_AN_A
9C323424,17,21,112172.478.199N_AN_A
10O17323,587N_AN_AN_AN_A
11C321419,23,15,91172.478.225N_AN_A
12O15321,377N_AN_AN_AN_A
13H7219N_AN_A3.334.352N_AN_A
14H8220N_AN_A3.334.336N_AN_A
15H10222N_AN_A3.334.331N_AN_A
16H12224N_AN_A3.334.335N_AN_A
17H11223N_AN_A3.334.338N_AN_A
18H9221N_AN_A3.334.329N_AN_A
19H1113N_AN_A4.812.183N_AN_A
20H2114N_AN_A4.812.161N_AN_A
21H4116N_AN_A4.812.212N_AN_A
22H6118N_AN_A4.812.174N_AN_A
23H5117N_AN_A4.812.191N_AN_A
24H3115N_AN_A4.812.214N_AN_A

Mass Spectra related

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:
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_00101||cq_17951||cq_18696||cq_19263||cq_03457||cq_17948||cq_13922|
Comments: