Structure database (LMSD)

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LM IDLMFA07050106
Common Name(25S)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-
{[(25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl]sulfanyl}ethyl)
amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms(25S)-3,7,12-trihydroxycoprostanoyl-CoA;(25S)-3α,7α,12α-trihydroxy-5β-
cholestanoyl-CoA;(25S)-THCA-CoA
Exact Mass
1199.4392 (neutral)    Calculate m/z:
FormulaC48H80N7O20P3S
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 CID15942888
HMDB IDHMDB0060307
CHEBI ID37643
SWISSLIPIDS IDSLM:000485380
InChIKeyMNYDLIUNNOCPHG-SEGQUPMDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-2
8(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(6
1)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55
-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(
H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,2
9-,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)[C@@H](O)C[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=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms79Rings7Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
1042.96Topological Polar
Surface Area
426.39Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
24
 logP7.18Molar
Refractivity
288.77