Structure Database (LMSD)
Common Name
3-oxoisopentadecanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(13-methyl-3-oxotetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 13-methyl-3-oxo-myristoyl-coenzyme A
- 13-methyl-3-oxomyristoyl-CoA
- 13-methyl-3-oxotetradecanoyl-CoA
- 13-methyl-3-oxotetradecanoyl-coenzyme A
- 3-oxoisopentadecanoyl-coenzyme A
LM ID
LMFA07050246
Formula
Exact Mass
Calculate m/z
1005.308499
Sum Composition
Status
Curated
3D model of 3-oxoisopentadecanoyl-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)
MAMJAMHAMPVLFR-VTINEICCSA-N
InChi (Click to copy)
InChI=1S/C36H62N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-23,25,29-31,35,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t25-,29-,30-,31+,35-/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(CC(=O)CCCCCCCCCC(C)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
3
Aromatic Rings
2
Rotatable Bonds
32
Van der Waals Molecular Volume
864.58
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
6.04
Molar Refractivity
237.06
Admin
Created at
-
Updated at
25th Apr 2022