Structure Database (LMSD)

Common Name
deoxycholoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3α,12α-dihydroxy-5β-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • deoxycholoyl-coenzyme A
  • deoxycholyl-CoA
  • deoxycholyl-coenzyme A
LM ID
LMST04010456
Formula
C45H74N7O19P3S
Exact Mass
Calculate m/z
1141.397314
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
YTGXPYMXYISPEB-SIQRDODDSA-N
InChi (Click to copy)
InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/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(CC[C@]([H])([C@]2([H])[C@]3(C)[C@]([H])([C@@]4([H])[C@@]([H])([C@]5(C)[C@]([H])(CC4)C[C@H](O)CC5)C[C@@H]3O)CC2)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

HMDB ID
HMDB0060236
CHEBI ID
50111
PubChem CID
24820763
SwissLipids ID
SLM:000485700

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 7
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 982.27
Topological Polar Surface Area 406.16
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 23
logP 6.90
Molar Refractivity 273.08

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Created at
-
Updated at
29th Sep 2020