Structure Database (LMSD)

Common Name
trans,cis-Lauro-2,6-dienoyl-CoA
Systematic Name
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2E,5Z)-dodeca-2,5-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Synonyms
LM ID
LMFA07050375
Status
Active
Exact Mass
Calculate m/z
945.250984
Formula
Abbrev


Download as...
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)
ZSJRXHRCABOSNC-XRUZZFSQSA-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/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b10-9-,13-12+/t22-,26?,27+,28+,32-/m1/s1
SMILES (Click to copy)
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/C=C\CCCCCC)=O)=O)O3)C=1N=CN=C2N

References

Other Databases

KEGG ID
HMDB 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

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Created at
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Updated at
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