Structure Database (LMSD)

OH HO O O
Common Name
Mytiloxanthinone
Systematic Name
Synonyms
LM ID
LMPR01070080
Formula
C40H52O4
Exact Mass
Calculate m/z
596.38656
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
AEOORGIQHLESFZ-QWVKLNNPSA-N
InChi (Click to copy)
InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33,41,43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,40-/m1/s1
SMILES (Click to copy)
C(=C(/C#CC1=C(C)C[C@@H](O)CC1(C)C)\C)\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C(\O)=C\C([C@]1(C)C(C)(C)CC(=O)C1)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Halocynthia roretzi (#7729)
Ascidiacea (#7713)
Carotenoids of Sea Squirts. I. New Marine Carotenoids, Halocynthiaxanthin and Mytiloxanthinone from Halocynthia roretzi,
J Chromatog, 1984

Other Databases

LIPIDBANK ID
VCA0078
PubChem CID
16061222

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 676.68
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.63
Molar Refractivity 184.31

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Created at
-
Updated at
19th Jul 2021