Structure Database (LMSD)

O O
Common Name
Clathriaxanthin
Systematic Name
(3S)-3-Hydroxy-β,chi-caroten-4-one
Synonyms
LM ID
LMPR01070997
Formula
C41H52O2
Exact Mass
Calculate m/z
576.39673
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)
OOXBHKYLJNCZTD-UTYRLUEHSA-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+/t39-/m0/s1
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)[C@H]1OC

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tedania (#278975)
Demospongiae (#6042)
Absolute stereochemistry of two carotenoids, clathriaxanthin and isoclathriaxanthin isolated from the marine sponge Tedania digitata,
Fish Sci, 2001

Other Databases

PubChem CID
163041923
Carotenoid ID
CA00734

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