Structure Database (LMSD)

Common Name
3 alpha,7 alpha,24-Trihydroxy-5beta-cholestanoyl-CoA
Systematic Name
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Synonyms
LM ID
LMST04030234
Formula
C48H80N7O20P3S
Exact Mass
Calculate m/z
1199.439179
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)
SZBMUAIJWNJARR-LUAYSRQUSA-N
InChi (Click to copy)
InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)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(C(O)CC[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

KEGG ID
C05448
HMDB ID
HMDB12456
CHEBI ID
27403
PubChem CID
46224536

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