Structure Database (LMSD)

Common Name
[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA
Systematic Name
[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA
Synonyms
  • [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-coenzyme A
LM ID
LMFA07050167
Formula
C31H48N7O19P3S
Exact Mass
Calculate m/z
947.193864
Sum Composition
CoA 10:3;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

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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Reactions graph legend

String Representations

InChiKey (Click to copy)
QVDBPCIECHFDHZ-GBKDGTAPSA-N
InChi (Click to copy)
InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,18-,23-,24-,25+,29-/m1/s1
SMILES (Click to copy)
C1(C)=CC(=O)O[C@H](CC(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]2[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O2)N2C=NC3C(N)=NC=NC2=3)=O)=O)C1(C)C

Other Databases

CHEBI ID
64819
PubChem CID
57339232

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 4
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 771.87
Topological Polar Surface Area 394.07
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 23
logP 3.49
Molar Refractivity 213.59

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Created at
-
Updated at
25th Apr 2022