Structure Database (LMSD)

Common Name
Omega-hydroxymenaquinone-4
Systematic Name
2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-3-methyl-1,4-naphthoquinone
Synonyms
LM ID
LMPR02030044
Formula
C31H40O3
Exact Mass
Calculate m/z
460.297745
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
Homo sapiens (#9606)
Mammalia (#40674)
Cytochrome P450-dependent catabolism of vitamin K: ω-hydroxylation catalyzed by human CYP4F2 and CYP4F11.,
Biochemistry, 2013
Pubmed ID: 24138531

String Representations

InChiKey (Click to copy)
RPXZMNAKSDAWRS-PUTDXGHDSA-N
InChi (Click to copy)
InChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+
SMILES (Click to copy)
C1(C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(\C)/CO)\C)C(=O)C2=C(C=CC=C2)C(=O)C=1C

Other Databases

CHEBI ID
78278
PubChem CID
16725935
SwissLipids ID
SLM:000390032

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 2
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 509.21
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.18
Molar Refractivity 142.73

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Created at
18th Apr 2023
Updated at
18th Apr 2023