Standard Compound Records

Database Entry: cq_02027

2D-Structure

3D-Structure

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Basic Information

Name:D-Galactono-1,4-lactone;gamma-D-Galactonolactone
Synonyms:D-Galactono-1,4-lactone;gamma-D-Galactonolactone;2782-07-2;C03383;(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one;(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-oxolan-2-one
Molecular Weight:178.14
Formula:C6H10O6
CAS:2782-07-2
Isomeric SMILES:C([C@H]([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O
Canonical SMILES:C(C(C1C(C(C(=O)O1)O)O)O)O
InChI:InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:632.06 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.05 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03383
PubChem SID:6218
PubChem CID:439994
ChemIDplus:
CHEBI:15895
HMDB:
PDB Component ID:
MetaCyc ID:|D-GALACTONO-1,4-LACTONE|
UM-BBD ID:
BMRB ID:|gamma_D_galactonolactone|

NMR related

MMCD Experimental_NMR: expnmr_00228 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222121,16,20,105581.2N_AN_AN_A
2C3212022,19,15,93370.8N_AN_AN_A
3O161522,171212N_AN_AN_AN_A
4C3201922,18,14,82268.8N_AN_AN_A
5C3191821,17,13,74472.6N_AN_AN_A
6O151421,499N_AN_AN_AN_A
7C4171616,19,1166173.5N_AN_AN_A
8C2181720,12,5,61164.6N_AN_AN_A
9O141320,388N_AN_AN_AN_A
10O131219,21010N_AN_AN_AN_A
11O1110171111N_AN_AN_AN_A
12O121118,177N_AN_AN_AN_A
13H10922N_AN_A4.45N_AN_AN_A
14H9821N_AN_A3.9N_AN_AN_A
15H8720N_AN_A3.89N_AN_AN_A
16H7619N_AN_A4.11N_AN_AN_A
17H5518N_AN_A3.555N_AN_AN_A
18H6518N_AN_A3.805N_AN_AN_A
19H4415N_AN_A4.81N_AN_AN_A
20H3314N_AN_A4.81N_AN_AN_A
21H2213N_AN_A4.14N_AN_AN_A
22H1112N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:178.047738054
C13N14 Mass data:184.06786708
C12N15 Mass data:178.047738054
C13N15 Mass data:184.06786708

Miscellanea

Order_Status:DONE
Organism:atc; atu; bja; bmb; bme; bms; bur; ccr; map; mlo; psb; psp; pst; sme; xac; xcb; xcc; xoo; bam; bch; bcn; bmf; bte; csa; ko; pde; ret; rle; sal; xcv; babo262698; bmel29459; bmel359391; bsui204722; mlot381; psyr223283; smel382; xaxo190486; xcam314565; bbt; bra; bvi; oan; smd; xom
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_01878||cq_00762||cq_02895||cq_00707||cq_03016|
Comments: