Structure Database (LMSD)
Common Name
trans-2-octadecenoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- (2E)-Octadecenoyl-CoA
- (E)-2-octadecenoyl-CoA
- (E)-2-octadecenoyl-coenzyme A
- (E)-octadec-2-enoyl-CoA
- (E)-octadec-2-enoyl-coenzyme A
- trans-octadec-2-enoyl-CoA
- trans-octadec-2-enoyl-coenzyme A
LM ID
LMFA07050385
Formula
Exact Mass
Calculate m/z
1031.360534
Sum Composition
Status
Active
3D model of trans-2-octadecenoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
NBCCUIHOHUKBMK-ZDDAFBBHSA-N
InChi (Click to copy)
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/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/CCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
67
Rings
3
Aromatic Rings
2
Rotatable Bonds
35
Van der Waals Molecular Volume
907.69
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
7.95
Molar Refractivity
250.50
Admin
Created at
-
Updated at
25th Apr 2022