Structure Database (LMSD)

Common Name
Menaquinone-4 epoxide
Systematic Name
(1aS,7aR)-7a-methyl-1a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphtho[2,3-b]oxirene-2,7-dione
Synonyms
LM ID
LMPR02030046
Formula
C31H40O3
Exact Mass
Calculate m/z
460.297746
Status
Curated
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)
Structure and mechanism of vitamin-K-dependent gamma-glutamyl carboxylase,
Nature, 2025

String Representations

InChiKey (Click to copy)
TUZHANAISKEZFG-YNKDMHFFSA-N
InChi (Click to copy)
InChI=1S/C31H40O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+/t30-,31+/m0/s1
SMILES (Click to copy)
[C@@]12(O[C@@]1(C)C(=O)C1=C(C=CC=C1)C2=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(\C)/C)\C

Other Databases

PubChem CID
93491199
PDB ID
A1AT1

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 499.49
Topological Polar Surface Area 46.67
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 8.70
Molar Refractivity 141.37

Admin

Created at
29th Jan 2025
Updated at
29th Jan 2025