Structure database (LMSD)

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LM IDLMFA07050105
Common Name(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3α,7α-dihydroxy-5β-
cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-
dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms-
Exact Mass
1183.4443 (neutral)    Calculate m/z:
FormulaC48H80N7O19P3S
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 CID24755558
HMDB IDHMDB0060304
CHEBI ID48474
InChIKeySBYLHTNKEWSLBA-NOMRFMDASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(5
6)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)4
6(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25
-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,5
0,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,
31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
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([C@@H](CCC[C@@]([H])(C)[C@@]2([H])CC[C@]3([H])[C@]2(C)CC[C@@]2([H]
)[C@@]3([H])[C@H](O)C[C@@]3([H])[C@]2(C)CC[C@@H](O)C3)C)=O)C)O1)N1C=NC2C(N)=NC=N
C1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms78Rings7Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
1034.17Topological Polar
Surface Area
406.16Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
23
 logP7.92Molar
Refractivity
286.86