Structure Database (LMSD)

Common Name
Myxoquinone-825
Systematic Name
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]naphthalene-1,4-dione
Synonyms
LM ID
LMPR02030032
Formula
C51H84O8
Exact Mass
Calculate m/z
824.61662
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Myxococcaceae (#436400)
Myxococcia (#32015)
Myxobacteria of the Cystobacterineae Suborder Are Producers of New Vitamin K2 Derived Myxoquinones.,
Microorganisms, 2022
Pubmed ID: 35336107

String Representations

InChiKey (Click to copy)
UPPOHPREWUBMMG-GMCNMTGBSA-N
InChi (Click to copy)
InChI=1S/C51H84O8/c1-38(20-13-21-39(2)25-26-41-40(3)44(52)42-23-11-12-24-43(42)45(41)53)22-14-28-47(6,55)30-16-32-49(8,57)34-18-36-51(10,59)37-19-35-50(9,58)33-17-31-48(7,56)29-15-27-46(4,5)54/h11-12,20,23-25,54-59H,13-19,21-22,26-37H2,1-10H3/b38-20+,39-25+
SMILES (Click to copy)
C1(=O)C(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

Other Databases

PubChem CID
171120625

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 2
Aromatic Rings 1
Rotatable Bonds 29
Van der Waals Molecular Volume 904.44
Topological Polar Surface Area 155.52
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 12.71
Molar Refractivity 244.76

Admin

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