Structure Database (LMSD)

HO O HO O OH
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

Main

Classification

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

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

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

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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