Structure Database (LMSD)

Common Name
3-oxo-cholyl-CoA
Systematic Name
[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[4-(7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylsulfanyl]ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate
Synonyms
  • 3-oxo-choloyl-CoA
  • 7-alpha,12-alpha-dihydroxy-3-oxo-4-cholenyl-CoA
LM ID
LMST04010457
Formula
C45H72N7O20P3S
Exact Mass
Calculate m/z
1155.376579
Status
Active
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)
DABYNUYNLLSQQV-QROUSYAVSA-N
InChi (Click to copy)
InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,26-,27+,28+,29-,30-,31+,34+,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])(C[C@H]4O)CC(=O)CC5)C[C@@H]3O)CC2)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
137534
PubChem CID
25202182

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 7
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 988.42
Topological Polar Surface Area 423.23
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 27
logP 6.07
Molar Refractivity 273.47

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Created at
-
Updated at
29th Sep 2020