Structure database (LMSD)

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LM IDLMFA07050207
Common Name3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxymethyl)-3-hydroxy-7-
methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-
dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms-
Exact Mass
979.2201 (neutral)    Calculate m/z:
FormulaC32H52N7O20P3S
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 11:2;O3
PubChem CID11966138
HMDB IDHMDB0060372
CHEBI ID15483
InChIKeyATTJZXQHBIJXLV-AWVQIHIZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/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(CC/C=C(\C)/C)(O)CC(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings3Aromatic Rings2Rotatable Bonds27
 van der Waals
Molecular Volume
810.32Topological Polar
Surface Area
423.23Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
24
 logP3.54Molar
Refractivity
222.04