Structure Database (LMSD)
Common Name
2S-Pristanoyl-CoA
Systematic Name
2S,6R,10R,14-tetramethylpentadecanoyl-CoA
Synonyms
LM ID
LMFA07050064
Formula
Exact Mass
Calculate m/z
1047.391834
Sum Composition
Status
Active
3D model of 2S-Pristanoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XYJPSQPVCBNZHT-FFEZPVFFSA-N
InChi (Click to copy)
InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26-,27-,28+,29-,32-,33-,34+,38-/m1/s1
SMILES (Click to copy)
C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)([C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O
References
Calculated Physicochemical Properties
Heavy Atoms
68
Rings
3
Aromatic Rings
2
Rotatable Bonds
33
Van der Waals Molecular Volume
927.63
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
24
logP
7.99
Molar Refractivity
254.93
Admin
Created at
-
Updated at
23rd Aug 2021