LIPID MAPS

Structure Database (LMSD)

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Common Name

Roretziaxanthin

Systematic Name

3-hydroxy-1',16'-didehydro-1',2'-dihydro-2',6'-cyclo-β-psi-carotene-4,4'-dione

Synonyms

LM ID

LMPR01071055

Formula

C₄₀H₅₀O₃

Exact Mass

Calculate m/z

578.375995

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Halocynthia roretzi (#7729)

Ascidiacea (#7713)

A Novel Carotenoid with a Unique 2,6-Cyclo-ψ-End Group, Roretziaxanthin, from the Sea Squirt Halocynthia roretzi.,
Mar Drugs, 2022

Pubmed ID: 36547879

String Representations

InChiKey (Click to copy)

SIQRNAGQDOFSGC-ROKXECAJSA-N

InChi (Click to copy)

InChI=1S/C40H50O3/c1-27(2)35-25-37(41)32(7)34(35)23-21-30(5)19-13-17-28(3)15-11-12-16-29(4)18-14-20-31(6)22-24-36-33(8)39(43)38(42)26-40(36,9)10/h11-24,35,38,42H,1,25-26H2,2-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+

SMILES (Click to copy)

C1[C@@](C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C(=O)CC2C(=C)C)=C(C)C(=O)C1O

Calculated Physicochemical Properties

Heavy Atoms 43

Rings 2

Aromatic Rings

Rotatable Bonds 11

Van der Waals Molecular Volume 665.25

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 10.00

Molar Refractivity 183.98

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Created at

30th Sep 2024

Updated at