Structure database (LMSD)

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LM IDLMFA07050363
Common Namepimeloyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)
sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]
dihydrogen diphosphate}
SynonymsCoenzyme A, S-(hydrogen heptanedioate);Pimeloyl-coa;Pimeloyl-coenzyme
A;Pimelyl-CoA
Exact Mass
909.1782 (neutral)    Calculate m/z:
FormulaC28H46N7O19P3S
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 7:1;O2
PubChem CID3082140
CHEBI ID15504
InChIKeyLYCRXMTYUZDUGA-UYRKPTJQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,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(=O)CCCCCC(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings3Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
734.97Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP2.95Molar
Refractivity
201.77