Structure Database (LMSD)

Common Name
cis-3,4-didehydroadipoyl-CoA semialdehyde
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
Synonyms
  • 3,4-dehydroadipyl-CoA semialdehyde
LM ID
LMFA07050299
Status
Active
Exact Mass
Calculate m/z
877.151999
Formula
Abbrev


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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)
HTYJHFRYROLBDM-YINSCCIPSA-N
InChi (Click to copy)
InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/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@@H](O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\CC([H])=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 3
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 706.24
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 22
logP 2.45
Molar Refractivity 195.48

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Created at
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Updated at
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