Structure Database (LMSD)
Common Name
3-Hydroxyhexdecanedioyl-CoA
Systematic Name
16-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-14-hydroxy-16-oxohexadecanoic acid
Synonyms
LM ID
LMFA07050217
Formula
Exact Mass
Calculate m/z
1051.313979
Sum Composition
Status
Active
3D model of 3-Hydroxyhexdecanedioyl-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)
QNUDSTASHBDCFR-QHUUQTGLSA-N
InChi (Click to copy)
InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24?,25-,30-,31-,32+,36-/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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCCCCCCCCCCC(=O)O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
68
Rings
3
Aromatic Rings
2
Rotatable Bonds
35
Van der Waals Molecular Volume
899.46
Topological Polar Surface Area
423.23
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
27
logP
5.72
Molar Refractivity
245.22
Admin
Created at
-
Updated at
25th Apr 2022