Structure database (LMSD)

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LM IDLMFA07050198
Common Name3,4,4-trimethylhepta-2,5-dienoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-
[(3,4,4-trimethylhepta-2,5-dien-1-yl)sulfanyl]ethyl}amino)
propyl]amino}butyl]dihydrogen diphosphate}
Synonyms3,4,4-trimethylhepta-2,5-dienoyl-coenzyme A;δ(2,5)-3,4,4-trimethylpimeloyl-
CoA;δ(2,5)-3,4,4-trimethylpimeloyl-coenzyme A;δ2,5-3,4,4-trimethylpimelyl-CoA
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], Carbocyclic fatty acids[FA0114]
AbbrevCoA 10:3;O2
PubChem CID11966273
CHEBI ID23608
InChIKeyDEQKKPDRDCEPQL-VEUYLGJJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18-,23-,24-,25+,29-/m1/s1
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SMILES
[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(C=C(C)C(C)(C)C=CC(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
781.59Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP3.53Molar
Refractivity
215.36