Structure Database (LMSD)
Common Name
3-oxoisoheptadecanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(13-methyl-3-oxohexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 15-methyl-3-oxohexadecanoyl-CoA
- 15-methyl-3-oxohexadecanoyl-coenzyme A
- 15-methyl-3-oxopalmitoyl-CoA
- 15-methyl-3-oxopalmitoyl-coenzyme
- 3-oxoisoheptadecanoyl-coenzyme A
LM ID
LMFA07050244
Formula
Exact Mass
Calculate m/z
1033.339799
Sum Composition
Status
Active
3D model of 3-oxoisoheptadecanoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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)
RNYKJLHCAKTRHT-DUPKZGIXSA-N
InChi (Click to copy)
InChI=1S/C38H66N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-25,27,31-33,37,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t27-,31-,32-,33+,37-/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)CC(=O)CCCCCCCCCCCC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
67
Rings
3
Aromatic Rings
2
Rotatable Bonds
34
Van der Waals Molecular Volume
899.18
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
6.82
Molar Refractivity
246.30
Admin
Created at
-
Updated at
25th Apr 2022