Structure database (LMSD)

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LM IDLMFA07050064
Common Name2S-Pristanoyl-CoA
Systematic Name2S,6R,10R,14-tetramethylpentadecanoyl-CoA
Synonyms-
Exact Mass
1047.3918 (neutral)    Calculate m/z:
FormulaC40H72N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID52922051
HMDB IDHMDB0062233
InChIKeyXYJPSQPVCBNZHT-GPUGWENXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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/h23-29,32-3
4,38,49-50H,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
SMILESC([C@@](C)(C)[C@](C(=O)NCCC(=O)NCCSC([C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O)
(O)[H])OP(O)(OP(O)(=O)OC[C@@H]1C(C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP(O)(O)=O)=
O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms68Rings3Aromatic Rings2Rotatable Bonds33
 van der Waals
Molecular Volume
927.63Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP7.99Molar
Refractivity
254.93