RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012923
RefMet name	Picrocrocin
Systematic name	(1R)-4-formyl-3,5,5-trimethylcyclohex-3-en-1-yl beta-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	330.167855 (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	C16H26O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	58578 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13 +,14-,15-/m1/s1
InChIKey	WMHJCSAICLADIN-WYWSWGBSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Picrocrocin 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 Picrocrocin
External Links
Pubchem CID	130796
ChEBI ID	53168
KEGG ID	C17055
HMDB ID	HMDB0005796
MetaCyc ID	CPD-8668
EPA CompTox	DTXCID80216021
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)