Structure Database (LMSD)

Common Name
(1-hydroxycyclohexyl)acetyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
LM ID
LMFA07050100
Formula
C29H48N7O18P3S
Exact Mass
Calculate m/z
907.198949
Sum Composition
CoA 8:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
PWNCFVRYBIYOCK-SVHODSNWSA-N
InChi (Click to copy)
InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/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(CC2(O)CCCCC2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
15448
PubChem CID
11966147

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 4
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 733.76
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 22
logP 3.29
Molar Refractivity 204.21

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Created at
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Updated at
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