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
Formula
Exact Mass
Calculate m/z
877.151999
Sum Composition
Status
Active
3D model of cis-3,4-didehydroadipoyl-CoA semialdehyde
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022