Structure Database (LMSD)
Common Name
2-hydroxybehenoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 2-hydroxybehenoyl-coenzyme A
- 2-hydroxydocosanoyl-CoA
- 2-hydroxydocosanoyl-coenzyme A
LM ID
LMFA07050181
Formula
Exact Mass
Calculate m/z
1105.433699
Sum Composition
Status
Active
3D model of 2-hydroxybehenoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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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String Representations
InChiKey (Click to copy)
TXHBQUJRFDOFJT-FBLBILBLSA-N
InChi (Click to copy)
InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(51)42(56)72-26-25-45-33(52)23-24-46-40(55)37(54)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-36(67-69(57,58)59)35(53)41(66-32)50-30-49-34-38(44)47-29-48-39(34)50/h29-32,35-37,41,51,53-54H,4-28H2,1-3H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31?,32-,35-,36-,37+,41-/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(CCCCCCCCCCCCCCCCCCCC)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
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
Admin
Created at
-
Updated at
25th Apr 2022