Structure Database (LMSD)

Common Name
(3S)-3-isopropenyl-6-oxoheptanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms
  • (3S)-3-Isopropenyl-6-oxoheptanoyl-CoA
  • (3S)-3-isopropenyl-6-oxoenanthoyl-CoA
  • (3S)-3-isopropenyl-6-oxoenanthoyl-coenzyme A
  • (3S)-3-isopropenyl-6-oxoheptanoyl-coenzyme A
LM ID
LMFA07050118
Status
Active
Exact Mass
Calculate m/z
933.214599
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VMTHAXKUEKKCEY-PNPVFPMQSA-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+/m0/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

Other Databases

HMDB ID
CHEBI ID
PubChem CID

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

Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022