RefMet Compound Details

RefMet ID	RM0155817
MW structure	65212 (View MW Metabolite Database details)
RefMet name	5Z,8Z-Tetradecadienoyl-CoA
Alternative name	CoA 14:2(5Z,8Z)
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(5Z,8Z)-tetradeca-5,8-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
SMILES	CCCCC/C=CC/C=CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)n cnc23)O1)O)OP(=O)(O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 14:2	View other entries in RefMet with this sum composition
Exact mass	973.282284 (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	C35H58N7O17P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61( 51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h8-9,11-12,22-24,28-30,34,45-46H,4-7,10,13-21H 2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b9-8-,12-11-/t24-,28-,29-,30+,34-/m1/s1
InChIKey	MJBZUCVXTFUVFY-PHQNXBNMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	70679008
ChEBI ID	70713
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)