Structure Database (LMSD)
Common Name
montanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octacosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
Synonyms
- C28:0-CoA
- montanoyl-coenzyme A
- octacosanoyl-CoA
- octacosanoyl-coenzyme A
LM ID
LMFA07050351
Formula
Exact Mass
Calculate m/z
1173.532684
Sum Composition
Status
Active
3D model of montanoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
HZPQKTICJQVCSW-YLJNVRNNSA-N
InChi (Click to copy)
InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/t38-,42-,43-,44+,48-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
77
Rings
3
Aromatic Rings
2
Rotatable Bonds
46
Van der Waals Molecular Volume
1083.33
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
12.08
Molar Refractivity
296.76
Admin
Created at
-
Updated at
25th Apr 2022