Structure Database (LMSD)

Common Name
5Z-dodecenoyl-CoA
Systematic Name
5Z-dodecenoyl-CoA
Synonyms
LM ID
LMFA07050480
Formula
C33H56N7O17P3S
Exact Mass
Calculate m/z
947.266634
Sum Composition
CoA 12:1
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

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).
Reactions graph legend

String Representations

InChiKey (Click to copy)
RCVJZGBRLGUTKT-CGGPSVLLSA-N
InChi (Click to copy)
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,20-22,26-28,32,43-44H,4-8,11-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b10-9-/t22-,26-,27-,28+,32-/m1/s1
SMILES (Click to copy)
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)(CCC/C=C\CCCCCC)=O

Other Databases

PubChem CID
122706515

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 3
Aromatic Rings 2
Rotatable Bonds 29
Van der Waals Molecular Volume 803.89
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 5.61
Molar Refractivity 222.80

Admin

Created at
20th Sep 2021
Updated at
25th Apr 2022