RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0039776
RefMet name	Correolide
Systematic name	(3S,4S,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol
Synonyms	PubChem Synonyms
Exact mass	788.325536 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C40H52O16	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70812 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26 ,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19?,25?,26?,28-,29? ,30?,31-,32+,33-,35-,36-,37+,38+,39+,40-/m0/s1
InChIKey	VKDXHXWBOARFPD-MVNHNGSPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1C[C@]2(C3CC[C@@]4(C)C5C=CC(=O)OC[C@]5(C(C)OC(=O)C)[C@H]([C@H](C4[C@@]3(C)[C@@H]([C@@H]([C@@]2(C)[C@]2(C1O2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Correolide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Correolide
External Links
Pubchem CID	118701650
ChEBI ID	34654
KEGG ID	C13849
HMDB ID	HMDB0250455
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)