Structure Database (LMSD)

Common Name
2-Demethylmenaquinone-9
Systematic Name
3-((2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)naphthalene-1,4-dione
Synonyms
LM ID
LMPR02030039
Formula
C55H78O2
Exact Mass
Calculate m/z
770.60018
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
Escherichia coli (#562)
Gammaproteobacteria (#1236)
Isolation and identification of menaquinone-9 from purified nitrate reductase of Escherichia coli.,
J Bacteriol, 1995
Pubmed ID: 7601837

String Representations

InChiKey (Click to copy)
MZHQKWYODJVUBB-RNFPTGGASA-N
InChi (Click to copy)
InChI=1S/C55H78O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+
SMILES (Click to copy)
C1(C/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)/CC/C=C(\C)/CC/C=C(\C)/C)C(=O)C2=C(C=CC=C2)C(=O)C=1

Other Databases

PubChem CID
25245235

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 2
Aromatic Rings 1
Rotatable Bonds 26
Van der Waals Molecular Volume 902.42
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 17.16
Molar Refractivity 251.16

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