Structure Database (LMSD)

Common Name
Flavochrome
Systematic Name
5,8-Epoxy-5,8-dihydro-β,ε-carotene
Synonyms
LM ID
LMPR01070921
Formula
C40H56O
Exact Mass
Calculate m/z
552.433116
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Calendula officinalis (#41496)
Magnoliopsida (#3398)
Studies in carotenogenesis. 13. The carotenoids of the flower petals of Calendula officinalis.,
Biochem J, 1954
Pubmed ID: 13198857

String Representations

InChiKey (Click to copy)
QWVMSYBGKWZIIE-FZKBJVJCSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+
SMILES (Click to copy)
C1C(C)(C)C2=CC(OC2(C)CC1)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CCCC1(C)C

Other Databases

PubChem CID
6443299
Carotenoid ID
CA00629

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 3
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 645.87
Topological Polar Surface Area 11.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 12.25
Molar Refractivity 181.87

Admin

Created at
17th Nov 2021
Updated at
5th Jan 2022