Structure Database (LMSD)

Common Name
2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[2-hydroxy-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • 2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA
  • 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-coenzyme A
  • 2-hydroxy-4-isopropenylcyclohexane-1-carboxyl-coenzyme A
LM ID
LMFA07050178
Formula
C31H50N7O18P3S
Exact Mass
Calculate m/z
933.214599
Sum Composition
CoA 10:2;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]

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

String Representations

InChiKey (Click to copy)
MHSFKYBKMYLOCI-IFBDJYIYSA-N
InChi (Click to copy)
InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25+,29-/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(C2CCC(C(C)=C)CC2O)=O)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
29473
PubChem CID
9543316

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 4
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 765.72
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 22
logP 3.56
Molar Refractivity 213.21

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Created at
-
Updated at
25th Apr 2022