Structure database (LMSD)

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LM IDLMPR02020067
Common NamePlastochromenol-8
Systematic Name(R)-2,7,8-trimethyl-2-((3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-
octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl)-2H-chromen-6-ol
SynonymsSolanachromene
Exact Mass
748.6158 (neutral)    Calculate m/z:
FormulaC53H80O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
PubChem CID-
InChIKeyVLEOOTHUCLNEHY-HCCCIJMNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(
6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(
10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35-36,38-39,54H,13-20,22,24,26,28,30,
32,34,37H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+/t53-/m1/s1
SMILESC1(O)=CC2C=C[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C
=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C[H])OC=2C(C)=C1C
StatusActive
ReferencesNatural 6-hydroxy-chromanols and -chromenols: structural diversity, biosynthetic pathways and health implications
Marc Birringer, Karsten Siems, Alexander Maxones, Jan Frank, Stefan Lorkowski
RSC Advances, 8(9), 4803-4841, 2018 , DOI: 10.1039/C7RA11819H
Calculated physicochemical properties (?):
 Heavy Atoms55Rings2Aromatic Rings1Rotatable Bonds24
 van der Waals
Molecular Volume
875.74Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP17.29Molar
Refractivity
245.76