Structure Database (LMSD)

Common Name
trans-tetradec-2-enoyl-CoA
Systematic Name
2E-tetradecenoyl-CoA
Synonyms
  • trans-tetradec-2-enoyl-coenzyme A
LM ID
LMFA07050396
Status
Active
Exact Mass
Calculate m/z
975.297934
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)
MBCVYCOKMMMWLX-YYMFEJJQSA-N
InChi (Click to copy)
InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30+,34-/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/CCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 3
Aromatic Rings 2
Rotatable Bonds 31
Van der Waals Molecular Volume 838.49
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 6.39
Molar Refractivity 232.03

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Created at
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Updated at
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