Standard Compound Records

Database Entry: cq_00688

2D-Structure

3D-Structure

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Basic Information

Name:(R)-Pantolactone;(R)-Pantoyl lactone;(3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone
Synonyms:(R)-Pantolactone;(R)-Pantoyl lactone;(3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone;599-04-2;C01012;(3S)-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one;(3S)-3-hydroxy-4,4-dimethyl-oxolan-2-one
Molecular Weight:130.1418
Formula:C6H10O3
CAS:599-04-2
Isomeric SMILES:CC1(COC(=O)[C@@H]1O)C
Canonical SMILES:CC1(COC(=O)C1O)C
InChI:InChI=1/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.97 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01012
PubChem SID:4257
PubChem CID:439368
ChemIDplus:
CHEBI:16719
HMDB:
PDB Component ID:
MetaCyc ID:|PANTOYL-LACTONE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00326 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3181119,14,12,104476.6N_AN_A76.6
2C4191218,17,15,166643.5N_AN_A40.8
3C414818,13,1155173.5N_AN_A178.1
4O12618,177N_AN_AN_AN_A
5C2171019,13,8,93376.2N_AN_A76.5
6C115919,2,3,41123.0N_AN_A22.8
7C116919,5,6,72123.0N_AN_A18.9
8O13714,1799N_AN_AN_AN_A
9O1151488N_AN_AN_AN_A
10H10418N_AN_A4.01N_AN_AN_A
11H8317N_AN_A4.095N_AN_AN_A
12H9317N_AN_A4.345N_AN_AN_A
13H2215N_AN_A1.11N_AN_AN_A
14H3215N_AN_A1.11N_AN_AN_A
15H4215N_AN_A1.11N_AN_AN_A
16H5216N_AN_A1.11N_AN_AN_A
17H6216N_AN_A1.11N_AN_AN_A
18H7216N_AN_A1.11N_AN_AN_A
19H1112N_AN_A4.14N_AN_AN_A

Mass Spectra related

C12N14 Mass data:130.062994187
C13N14 Mass data:136.083123214
C12N15 Mass data:130.062994187
C13N15 Mass data:136.083123214

Miscellanea

Order_Status:DONE
Organism:afer243159; amar234826; anae240017; asp62977; asp76114; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bsp107806; bsub1423; bsui204722; btha57975; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; ctep194439; cvio243365; ddes207559; deth61435; dvul882; ecar218491; eco; efae226185; gkau235909; goxy290633; gsul35554; hche349521; hhep235279; lint189518; lmon265669; lpne272624; mcap243233; meta; mlep1769; msme246196; mxan246197; neur228410; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nwin323098; oihe182710; parc259536; pgin242619; phal326442; pint246198; psp117; psyr223283; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur282458; saur282459; saur93062; sepi176279; smel382; sone211586; spom246200; styp99287; tcru317025; tden292415; tden326298; tmar2336; twhi203267; vcho243277; vfis312309; ypes632; ypse273123; zmob264203
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: