Structure Database (LMSD)

O O
Common Name
Dihydromenaquinone-9
Systematic Name
2-methyl-3-((2E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,10,14,18,22,26,30,34-octaenyl)naphthalene-1,4-dione
Synonyms
  • MK-9(H2)
LM ID
LMPR02010040
Formula
C56H82O2
Exact Mass
Calculate m/z
786.63148
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
SJOKRFJLUXNKIK-ISIUCFNPSA-N
InChi (Click to copy)
InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,38-40,49H,14-21,23,25,27,29,31,33,35-37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,50-40+
SMILES (Click to copy)
C1(C/C=C(\C)/CCCC(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=1C

References

Other Databases

CHEBI ID
134607
PubChem CID
52929834

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 2
Aromatic Rings 1
Rotatable Bonds 27
Van der Waals Molecular Volume 922.36
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 17.63
Molar Refractivity 255.80

Admin

Created at
-
Updated at
11th Apr 2022