Structure Database (LMSD)

O O O
Common Name
2,3-epoxyphylloquinone
Systematic Name
7a-methyl-1a-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
Synonyms
  • 2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone
  • 2,3-Epoxyphylloquinone
LM ID
LMPR02030031
Formula
C31H46O3
Exact Mass
Calculate m/z
466.344695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin K [PR0203]

String Representations

InChiKey (Click to copy)
KUTXFBIHPWIDJQ-HBDFACPTSA-N
InChi (Click to copy)
InChI=1S/C31H46O3/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/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1
SMILES (Click to copy)
O1C2(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)C3C=CC=CC=3C(=O)C12C

References

Other Databases

KEGG ID
C01303
CHEBI ID
15759
PubChem CID
5460204

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 507.41
Topological Polar Surface Area 46.67
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 8.94
Molar Refractivity 141.44

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Created at
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Updated at
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