Structure Database (LMSD)
Common Name
(3R)-3-isopropenyl-6-oxoheptanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms
- (3R)-3-isopropenyl-6-oxoenanthoyl-CoA
- (3R)-3-isopropenyl-6-oxoenanthoyl-coenzyme A
- (3R)-3-isopropenyl-6-oxoheptanoyl-coenzyme A
LM ID
LMFA07050114
Status
Active
Exact Mass
Calculate m/z
933.214599
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VMTHAXKUEKKCEY-PDQACDDGSA-N
InChi (Click to copy)
InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C[C@@H](CCC(=O)C)C(=C)C)=O)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
3
Aromatic Rings
2
Rotatable Bonds
26
Van der Waals Molecular Volume
775.44
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
3.87
Molar Refractivity
213.88
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022