Structure database (LMSD)

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LM IDLMFA07050167
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
Exact Mass
947.1939 (neutral)    Calculate m/z:
FormulaC31H48N7O19P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
AbbrevCoA 10:3;O2
PubChem CID57339232
CHEBI ID64819
InChIKeyQVDBPCIECHFDHZ-GBKDGTAPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings4Aromatic Rings2Rotatable Bonds22
 van der Waals
Molecular Volume
771.87Topological Polar
Surface Area
394.07Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
23
 logP3.49Molar
Refractivity
213.59