Structure Database (LMSD)

Common Name
4-Oxomytiloxanthin
Systematic Name
Synonyms
LM ID
LMPR01070066
Formula
C40H52O5
Exact Mass
Calculate m/z
612.381475
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asterias rubens (#7604)
Asteroidea (#7588)
Carotenoids of the Carotenoprotein Asteriarubin. Optical Purity of Asterinic Acid,
Helv. Chim. Acta, 1982

String Representations

InChiKey (Click to copy)
PBOUPDPWSRTITJ-PLFYQAFXSA-N
InChi (Click to copy)
InChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35+,40-/m1/s1
SMILES (Click to copy)
C(=C(/C#CC1=C(C)C(=O)[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)C[C@@H](O)C1)=O

Other Databases

CHEBI ID
166685
LIPIDBANK ID
VCA0064
PubChem CID
16061213

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 685.47
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 8.89
Molar Refractivity 186.21

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Updated at
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