Structure Database (LMSD)

Common Name
3S-hydroxydecanoyl-CoA
Systematic Name
3S-hydroxy-decanoyl-CoA
Synonyms
LM ID
LMFA07050403
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
937.245899
Formula
C31H54N7O18P3S
Abbrev
CoA 10:0;O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
HIVSMYZAMUNFKZ-PNPVFPMQSA-N
InChi (Click to copy)
InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/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(=O)C[C@@H](O)CCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
28325
PubChem CID
11966158

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 3
Aromatic Rings 2
Rotatable Bonds 28
Van der Waals Molecular Volume 780.72
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 4.31
Molar Refractivity 215.56

Reactions

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Reactions graph legend

Admin

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