LIPID MAPS

Structure Database (LMSD)

Common Name

3,4,4-trimethylhepta-2,5-dienoyl-CoA

Systematic Name

3'-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}

Synonyms

3,4,4-trimethylhepta-2,5-dienoyl-coenzyme A
Delta(2,5)-3,4,4-trimethylpimeloyl-CoA
Delta(2,5)-3,4,4-trimethylpimeloyl-coenzyme A
delta2,5-3,4,4-trimethylpimelyl-CoA

LM ID

LMFA07050198

Formula

C₃₁H₄₈N₇O₁₉P₃S

Exact Mass

Calculate m/z

947.193864

Sum Composition

CoA 10:3;O2

Status

Curated

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

DEQKKPDRDCEPQL-VEUYLGJJSA-N

InChi (Click to copy)

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

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(C=C(C)C(C)(C)C=CC(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2