Structure Database (LMSD)
Common Name
3-hydroxydocosanoyl-CoA
Systematic Name
3-hydroxydocosanoyl-CoA
Synonyms
- 3-hydroxy-C22-CoA
- 3-hydroxydocosanoyl-coenzyme A
LM ID
LMFA07050215
Formula
Exact Mass
Calculate m/z
1105.433699
Sum Composition
Status
Active
3D model of 3-hydroxydocosanoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VNJQSRVXTRJVAZ-NGZXMKLGSA-N
InChi (Click to copy)
InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31?,32-,36-,37-,38+,42-/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(CC(CCCCCCCCCCCCCCCCCCC)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
72
Rings
3
Aromatic Rings
2
Rotatable Bonds
40
Van der Waals Molecular Volume
988.32
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
9.00
Molar Refractivity
270.96
Reactions
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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.
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Admin
Created at
-
Updated at
25th Apr 2022