Structure Database (LMSD)

N O S NH 2 N N N O P OH OH N H O NH O OH O O HO O P P OH O OH O O O HO
Common Name
3S-hydroxyoleoyl-CoA
Systematic Name
3S-hydroxy-9Z-octadecenoyl-CoA
Synonyms
LM ID
LMFA07050415
Formula
C39H68N7O18P3S
Exact Mass
Calculate m/z
1047.355449
Sum Composition
CoA 18:1;O
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
LHAYYTCFPMUQNR-DFXYPYGHSA-N
InChi (Click to copy)
InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b12-11-/t27-,28+,32+,33+,34-,38+/m0/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@@H](O)CCCCC/C=C\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
87781
PubChem CID
91828285

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 3
Aromatic Rings 2
Rotatable Bonds 35
Van der Waals Molecular Volume 916.48
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 7.21
Molar Refractivity 252.40

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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Reactions graph legend

Admin

Created at
14th Sep 2021
Updated at
25th Apr 2022