Structure Database (LMSD)

Common Name
(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,6Z)-dodeca-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • (2-trans,6-cis)-dodeca-2,6-dienoyl-coenzyme A
  • (2t,6c)-dodecadienoyl-coenzyme A
  • (2t,6c)-lauro-2,6-dienoyl-coenzyme A
  • trans,cis-2,6-laurodienoyl-coenzyme A
  • trans,cis-lauro-2,6-dienoyl-coenzyme A
LM ID
LMFA07050111
Status
Active
Exact Mass
Calculate m/z
945.250984
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BNPQDIKRZDRREL-GQUYLXGASA-N
InChi (Click to copy)
InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/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/CC/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 3
Aromatic Rings 2
Rotatable Bonds 28
Van der Waals Molecular Volume 801.25
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 5.39
Molar Refractivity 222.70

Reactions

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Created at
-
Updated at
25th Apr 2022