Structure Database (LMSD)

Common Name
2R-Pristanoyl-CoA
Systematic Name
2R,6R,10R,14-tetramethylpentadecanoyl-CoA
Synonyms
LM ID
LMFA07050065
Status
Active
Exact Mass
Calculate m/z
1047.391834
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XYJPSQPVCBNZHT-HXQSKVEISA-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

Other Databases

PubChem CID

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

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Created at
-
Updated at
19th Aug 2021