Structure database (LMSD)

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LM IDLMFA07050209
Common Name3-hydroxy-3-methylglutaryl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-
methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-
4-oxobutyl] dihydrogen diphosphate}
Synonyms(4-carboxy-3-hydroxy-3-methylbutanoyl)-CoA;(4-carboxy-3-hydroxy-3-
methylbutanoyl)-coenzyme A;3-hydroxy-3-methylglutaryl-coenzyme A
Exact Mass
911.1575 (neutral)    Calculate m/z:
FormulaC27H44N7O20P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
AbbrevCoA 6:1;O3
PubChem CID91506
KEGG IDC00356
HMDB IDHMDB01375
CHEBI ID11814
InChIKeyCABVTRNMFUVUDM-SJBCKIPMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1
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SMILES
[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(CC(O)(C)CC(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
726.46Topological Polar
Surface Area
423.23Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
24
 logP1.82Molar
Refractivity
199.05