Structure database (LMSD)

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LM IDLMFA07050315
Common NameDephospho-CoA
Systematic Name[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-
yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-
sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid
Synonyms-
Exact Mass
687.1489 (neutral)    Calculate m/z:
FormulaC21H35N7O13P2S
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], Thia fatty acids[FA0113], Carbocyclic fatty acids[FA0114]
PubChem CID439335
KEGG IDC00882
HMDB IDHMDB0001373
CHEBI ID15468
InChIKeyKDTSHFARGAKYJN-DRCCLKDXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37
)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-
11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,
26)/t11-,14-,15-,16?,20-/m1/s1
SMILESN1(C=NC2C(N)=NC=NC1=2)[C@H]1[C@H](O)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OCC(C)(C)C(
O)C(=O)NCCC(=O)NCCS)O1)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings3Aromatic Rings2Rotatable Bonds16
 van der Waals
Molecular Volume
546.58Topological Polar
Surface Area
302.10Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
17
 logP1.13Molar
Refractivity
156.80