Structure database (LMSD)

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LM IDLMFA07050384
Common Nametrans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
Systematic Name{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2Z)-2,6-
dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-
hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)
phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Synonyms-
Exact Mass
917.2197 (neutral)    Calculate m/z:
FormulaC31H50N7O17P3S
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], Carbocyclic fatty acids[FA0114]
AbbrevCoA 10:2
PubChem CID53477851
KEGG IDC11945
HMDB IDHMDB0006530
InChIKeyMPYXOYHSKAAPLW-LBZPFNSKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23?,24+,25+,29-/m1/s1
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SMILES
C12N=CN([C@H]3C(O)[C@@H](OP(O)(O)=O)[C@@H](COP(O)(OP(O)(OCC(C)(C)[C@@]([H])(O)C(=O)NCCC(=O)NCCSC(=O)/C(/C)=C\CC(=C)C(C)C)=O)=O)O3)C=1N=CN=C2N
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
766.65Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP4.46Molar
Refractivity
213.40