Structure Database (LMSD)

Common Name
cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
Systematic Name
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Synonyms
LM ID
LMFA07050384
Formula
C31H50N7O17P3S
Exact Mass
Calculate m/z
917.219684
Sum Composition
CoA 10:2
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]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
MPYXOYHSKAAPLW-NXIRUBHOSA-N
InChi (Click to copy)
InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23-,24-,25+,29-/m1/s1
SMILES (Click to copy)
CC(C)C(=C)C/C=C(/C)\C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)=O

Other Databases

KEGG ID
C11945
HMDB ID
HMDB0006530
PubChem CID
9543311

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 3
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 766.65
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 4.46
Molar Refractivity 213.40

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Created at
-
Updated at
25th Apr 2022