LIPID MAPS

Structure Database (LMSD)

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Common Name

Thorexanthin

Systematic Name

3-Methoxy-β,chi-caroten-4-one

Synonyms

LM ID

LMPR01070998

Formula

C₄₁H₅₂O₂

Exact Mass

Calculate m/z

576.39673

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

OOXBHKYLJNCZTD-HUNZDXDFSA-N

InChi (Click to copy)

InChI=1S/C41H52O2/c1-29(18-14-20-31(3)22-25-37-26-24-33(5)34(6)35(37)7)16-12-13-17-30(2)19-15-21-32(4)23-27-38-36(8)40(42)39(43-11)28-41(38,9)10/h12-27,39H,28H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,29-16+,30-17+,31-20+,32-21+

SMILES (Click to copy)

C1C(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=CC=C(C)C(C)=C2C)=C(C)C(=O)C1OC

References

Comments

Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Thorecta (#1162798)

Demospongiae (#6042)

Thorexanthin, a New Carotenoid Pigment from the Caribbean Sponge Thorecta horridus,
Z Naturforschung B, 1992

DOI: 10.1515/znb-1992-1020

Other Databases

PubChem CID

23427378

Carotenoid ID

CA00733

Calculated Physicochemical Properties

Heavy Atoms 43

Rings 2

Aromatic Rings 1

Rotatable Bonds 11

Van der Waals Molecular Volume 662.86

Topological Polar Surface Area 26.30

Hydrogen Bond Donors

Hydrogen Bond Acceptors 2

logP 11.25

Molar Refractivity 188.69

Admin

Created at

17th Nov 2021

Updated at

10th Jan 2022