Structure Database (LMSD)

Common Name
trans-2-Enoyl-OPC8-CoA
Systematic Name
Synonyms
  • {[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]oct-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
LM ID
LMFA07050382
Status
Active
Exact Mass
Calculate m/z
1041.308499
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
WDBPMRZYBZCIQE-DZXUBONNSA-N
InChi (Click to copy)
InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25-,26-,28+,32+,33+,34-,38+/m0/s1
SMILES (Click to copy)
C([C@H]1CCC(=O)[C@H]1C/C=C\CC)CCCC/C=C/C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)=O

References

Other Databases

KEGG ID
HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 4
Aromatic Rings 2
Rotatable Bonds 30
Van der Waals Molecular Volume 898.84
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 6.37
Molar Refractivity 248.54

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Created at
-
Updated at
13th Sep 2021