Structure Database (LMSD)
Common Name
(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms
3D model of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QVDPWQVOSKJUES-JMOYVIBVSA-N
InChi (Click to copy)
InChI=1S/C48H78N7O20P3S/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/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25-,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(=C/CC[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
Calculated Physicochemical Properties
Heavy Atoms
79
Rings
7
Aromatic Rings
2
Rotatable Bonds
25
Van der Waals Molecular Volume
1040.32
Topological Polar Surface Area
426.39
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
24
logP
7.10
Molar Refractivity
288.74
Admin
Created at
-
Updated at
29th Sep 2020