Structure Database (LMSD)

Common Name
Myxoquinone-739
Systematic Name
2-methyl-3-[(2E,6E,7R,11R)-3,7,11,15,19,23,27-heptamethyl-11,15,19,23,27-pentahydroxy-octacosa-2,6-dien-1-yl]naphthalene-1,4-dione
Synonyms
LM ID
LMPR02030033
Formula
C46H74O7
Exact Mass
Calculate m/z
738.543455
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)
OAZZBSFYMLRABM-OBYHJZCHSA-N
InChi (Click to copy)
InChI=1S/C46H74O7/c1-34(18-12-19-35(2)23-24-37-36(3)40(47)38-21-10-11-22-39(38)41(37)48)20-13-26-43(6,50)28-15-30-45(8,52)32-17-33-46(9,53)31-16-29-44(7,51)27-14-25-42(4,5)49/h10-11,18,21-23,49-53H,12-17,19-20,24-33H2,1-9H3/b34-18+,35-23+
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(C)(C)O)C)C)C)C(=O)C2C=CC=CC1=2

Other Databases

PubChem CID
171120624

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 2
Aromatic Rings 1
Rotatable Bonds 25
Van der Waals Molecular Volume 809.15
Topological Polar Surface Area 135.29
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 11.50
Molar Refractivity 219.78

Admin

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