Structure Database (LMSD)

Common Name
Rubichrome
Systematic Name
5,8-Epoxy-5,8-dihydro-β,psi-caroten-3-ol
Synonyms
LM ID
LMPR01070557
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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
Tagetes (#13707)
Magnoliopsida (#3398)
Rubichrom, a new, naturally occurring carotenoid with a furanoid ring system.,
Helv Chim Acta, 1947
Pubmed ID: 20294189

String Representations

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

Other Databases

PubChem CID
12315087
Carotenoid ID
CA00249

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 664.38
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.81
Molar Refractivity 185.93

Admin

Created at
17th Nov 2021
Updated at
26th Nov 2021