Structure Database (LMSD)

Common Name
Myxoquinone-843
Systematic Name
2-hydroxy-2-methyl-3-[(2E,6E,7R,11R)-3,7,11,15,19,23,27,31-octamethyl-11,15,19,23,27,31-hexahydroxy-dotriaconta-2,6-dien-1-yl]-2,3-dihydro-1,4-naphthoquinone
Synonyms
LM ID
LMPR02030034
Status
Active
Exact Mass
Calculate m/z
842.627185
Formula
C51H86O9
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
LIMRANXYTRJBSS-GMCNMTGBSA-N
InChi (Click to copy)
InChI=1S/C51H86O9/c1-38(20-13-21-39(2)25-26-42-43(52)40-23-11-12-24-41(40)44(53)51(42,10)60)22-14-28-46(5,55)30-16-32-48(7,57)34-18-36-50(9,59)37-19-35-49(8,58)33-17-31-47(6,56)29-15-27-45(3,4)54/h11-12,20,23-25,42,54-60H,13-19,21-22,26-37H2,1-10H3/b38-20+,39-25+
SMILES (Click to copy)
C1(=O)C(O)(C)C(C/C=C(\C)/CC/C=C(\C)/CCCC(O)(C)CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(C)C)C)C)C)C)C(=O)C2C=CC=CC1=2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Myxococcaceae (#436400)
Deltaproteobacteria (#28221)
Myxobacteria of the Cystobacterineae Suborder Are Producers of New Vitamin K2 Derived Myxoquinones.,
Microorganisms, 2022
Pubmed ID: 35336107

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 2
Aromatic Rings 1
Rotatable Bonds 29
Van der Waals Molecular Volume 915.87
Topological Polar Surface Area 175.75
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 12.05
Molar Refractivity 246.69

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Created at
11th Apr 2022
Updated at
11th Apr 2022