Structure Database (LMSD)

Common Name
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms
  • (25R)-3,7,12-trihydroxycoprostanoyl-CoA
  • (25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
  • (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
  • (25R)-THCA-CoA
LM ID
LMST04030231
Status
Active
Exact Mass
Calculate m/z
1199.439179
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MNYDLIUNNOCPHG-FJWDCHQMSA-N
InChi (Click to copy)
InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(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(61)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-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILES (Click to copy)
[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

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 7
Aromatic Rings 2
Rotatable Bonds 26
Van der Waals Molecular Volume 1042.96
Topological Polar Surface Area 426.39
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 24
logP 7.18
Molar Refractivity 288.77

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Created at
-
Updated at
29th Sep 2020