Structure Database (LMSD)
Common Name
(S)-3-hydroxyhexanoyl-CoA
Systematic Name
3S-hydroxyhexanoyl-CoA
Synonyms
- (S)-3-hydroxycaproyl-CoA
- (S)-3-hydroxycaproyl-coenzyme A
- 3-hydroxyhexanoyl-coenzyme A
LM ID
LMFA07050156
Status
Active
Exact Mass
Calculate m/z
881.183299
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VAAHKRMGOFIORX-IKTBLOROSA-N
InChi (Click to copy)
InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/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](CCC)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
3
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
711.52
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
2.75
Molar Refractivity
197.09
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