Structure Database (LMSD)

Common Name
2-hydroxystearoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • 2-hydroxy-C18:0-CoA
  • 2-hydroxyoctadecanoyl-CoA
  • 2-hydroxyoctadecanoyl-coenzyme A
  • 2-hydroxystearoyl-coenzyme A
LM ID
LMFA07050186
Status
Active
Exact Mass
Calculate m/z
1049.371099
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)
OJQMIXCIJFLULT-WRPLWBMRSA-N
InChi (Click to copy)
InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,31-,32-,33+,37-/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(CCCCCCCCCCCCCCCC)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 3
Aromatic Rings 2
Rotatable Bonds 36
Van der Waals Molecular Volume 919.12
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 22
logP 7.43
Molar Refractivity 252.49

Reactions

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Created at
-
Updated at
25th Apr 2022