Structure Database (LMSD)

Common Name
Rubixanthin 5,6-epoxide
Systematic Name
5,6-Epoxy-5,6-dihydro-β,psi-caroten-3-ol
Synonyms
LM ID
LMPR01070558
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
Status
Curated
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
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
FGBDAGAJTWEHEF-HNNISBQLSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-40-38(8,9)29-37(41)30-39(40,10)42-40/h11-12,14-19,21-28,37,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
SMILES (Click to copy)
C1C(C)(C)C2(OC2(C)CC1O)/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)/CC/C=C(\C)/C

Other Databases

PubChem CID
87443646
Carotenoid ID
CA00248

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 664.38
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.81
Molar Refractivity 185.93

Admin

Created at
17th Nov 2021
Updated at
29th Nov 2021