Structure Database (LMSD)

Common Name
(2S)-ethylmalonyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • (2S)-2-ethylmalonyl-CoA
  • (2S)-ethylmalonyl coenzyme A
  • (S)-2-ethylmalonyl-CoA
  • (S)-ethylmalonyl coenzyme A
  • (S)-ethylmalonyl-CoA
LM ID
LMFA07050108
Status
Active
Exact Mass
Calculate m/z
881.146914
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)
VUGZQVCBBBEZQE-UQCJFRAESA-N
InChi (Click to copy)
InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,17+,18+,19-,23+/m0/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(=O)[C@@H](CC)C(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 3
Aromatic Rings 2
Rotatable Bonds 23
Van der Waals Molecular Volume 700.37
Topological Polar Surface Area 403.00
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 2.03
Molar Refractivity 192.46

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Created at
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Updated at
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