Structure database (LMSD)

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LM IDLMFA07050348
Common NameMalyl-CoA
Systematic Name(2S)-4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-
(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)
phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)
ethyl]sulfanyl}-2-hydroxy-4-oxobutanoic acid
Synonyms-
Exact Mass
883.1262 (neutral)    Calculate m/z:
FormulaC25H40N7O20P3S
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]
PubChem CID440302
KEGG IDC04348
HMDB IDHMDB0001021
CHEBI ID15454
InChIKeyHJQWLHMLMCDAEL-NALABAGVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33
)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-
11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)
(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,
19?,23+/m0/s1
SMILESN1(C=NC2C(N)=NC=NC1=2)[C@@H]1O[C@@H]([C@@H](OP(=O)(O)O)[C@H]1O)COP(=O)(O)OP(=O)(
O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings3Aromatic Rings2Rotatable Bonds23
 van der Waals
Molecular Volume
691.86Topological Polar
Surface Area
423.23Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
24
 logP1.04Molar
Refractivity
189.82