Structure Database (LMSD)

Common Name
(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA
Systematic Name
3'-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
LM ID
LMST04030232
Formula
C48H80N7O19P3S
Exact Mass
Calculate m/z
1183.444264
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
SBYLHTNKEWSLBA-NOMRFMDASA-N
InChi (Click to copy)
InChI=1S/C48H80N7O19P3S/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/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(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 (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)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=NC1=2

Other Databases

HMDB ID
HMDB0060304
CHEBI ID
48474
PubChem CID
24755558

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 7
Aromatic Rings 2
Rotatable Bonds 26
Van der Waals Molecular Volume 1034.17
Topological Polar Surface Area 406.16
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 23
logP 7.92
Molar Refractivity 286.86

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Created at
-
Updated at
29th Sep 2020