Structure Database (LMSD)

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

Classification

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

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

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

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