RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136608
RefMet name	Temsirolimus
Systematic name	[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32R,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
Synonyms	PubChem Synonyms
Exact mass	1029.602489 (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	C56H87NO16	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43668 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30 -43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,3 3,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44 -,45+,46+,47-,49-,50+,56-/m1/s1
InChIKey	CBPNZQVSJQDFBE-FUXHJELOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1/C=C/C=C/C=C(\C)/[C@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)/[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)OC(=O)C(C)(CO)CO)(O)O2)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolactams
Distribution of Temsirolimus 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 Temsirolimus
External Links
Pubchem CID	23724530
ChEBI ID	79699
KEGG ID	C15182
HMDB ID	HMDB0015632
Chemspider ID	21468899
EPA CompTox	DTXCID901065012
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)