Structure Database (LMSD)

Common Name
2-demethylmenaquinone-8
Systematic Name
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione
Synonyms
  • (all-E)-2-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione
  • demethylmenaquinone
LM ID
LMPR02030027
Formula
C50H70O2
Exact Mass
Calculate m/z
702.53758
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin K [PR0203]

String Representations

InChiKey (Click to copy)
GDUBPWSFXUAETN-AENDIINCSA-N
InChi (Click to copy)
InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+
SMILES (Click to copy)
C1(C/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)C(=O)C2=C(C=CC=C2)C(=O)C=1

Other Databases

CHEBI ID
48455
PubChem CID
5376004

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 2
Aromatic Rings 1
Rotatable Bonds 23
Van der Waals Molecular Volume 818.56
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.43
Molar Refractivity 228.17

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Updated at
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