Structure Database (LMSD)

Common Name
Sulfated Dihydromenaquinone-9
Systematic Name
(2E,6E,10E,14E,18E,22E,26E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaenyl hydrogen sulfate
Synonyms
  • MK-S881
LM ID
LMPR02010038
Formula
C56H82O6S
Exact Mass
Calculate m/z
882.583212
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Ubiquinones [PR0201]

String Representations

InChiKey (Click to copy)
YLFBUPJPGZEDIM-HSHHTCJHSA-N
InChi (Click to copy)
InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+
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)/COS(O)(=O)=O)C(=O)C2=C(C=CC=C2)C(=O)C=1C

Other Databases

CHEBI ID
166697
PubChem CID
52929833

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 2
Aromatic Rings 1
Rotatable Bonds 30
Van der Waals Molecular Volume 976.03
Topological Polar Surface Area 97.74
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 17.97
Molar Refractivity 268.03

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Created at
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Updated at
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