Structure database (LMSD)

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LM IDLMFA07050275
Common Name6-Oxocyclohex-1-ene-1-carboxyl-CoA
Systematic Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-
hydroxy-2,2-dimethyl-3-{[2-({2-[(6-oxocyclohex-1-en-1-yl)
carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})
phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Synonyms-
Exact Mass
889.1520 (neutral)    Calculate m/z:
FormulaC28H42N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID442450
KEGG IDC09821
HMDB IDHMDB0012180
CHEBI ID28168
InChIKeyQFOMSXVUILWRSA-VBDPZXIHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3
-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-
17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-
2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,
22?,26-/m1/s1
SMILESN1(C=NC2C(=NC=NC1=2)N)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O
)NCCSC(C2=CCCCC2=O)=O)[C@@H](OP(O)(=O)O)[C@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings4Aromatic Rings2Rotatable Bonds21
 van der Waals
Molecular Volume
711.18Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP2.60Molar
Refractivity
197.99