Structure Database (LMSD)
Systematic Name
3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SEBZZAWTQNNGPK-PWHFZLKKSA-N
InChi (Click to copy)
InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)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)46(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/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38?,39+,40+,44-,47+,48-/m1/s1
SMILES (Click to copy)
[H][C@@](C(COP(O)(OP(O)(=O)OC[C@@H]1[C@@H](C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP(O)(O)=O)=O)(C)C)(C(=O)NCCC(=O)NCCSC(/C(/C)=C/CC[C@](C)([H])[C@]1([H])[C@]2(C)[C@@]([H])(CC1)[C@@]1([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC2)[H])=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
78
Rings
7
Aromatic Rings
2
Rotatable Bonds
25
Van der Waals Molecular Volume
1031.53
Topological Polar Surface Area
406.16
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
23
logP
7.84
Molar Refractivity
286.84
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Created at
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Updated at
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