Structure Database (LMSD)

Common Name
Beta-Cryptoeutreptiellanone
Systematic Name
(3S,5R,6S,3'R)-3,6-Epoxy-3'-hydroxy-7',8'-didehydro-5,6-dihydro-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070790
Formula
C40H52O3
Exact Mass
Calculate m/z
580.391645
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
Eutreptiella gymnastica (#73025)
Euglenida (#3035)
Additional oxa-bicyclo[2.2.1]heptane carotenoids from Eutreptiella gymnastica,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
TVQAMXVFZSPTBV-HDASRBGHSA-N
InChi (Click to copy)
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-22-35-32(5)25-34(41)26-38(35,7)8)15-11-12-16-29(2)18-14-20-31(4)23-24-40-33(6)37(42)36(43-40)27-39(40,9)10/h11-20,23-24,33-34,36,41H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,28-15+,29-16+,30-19+,31-20+/t33-,34+,36-,40-/m0/s1
SMILES (Click to copy)
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@@H](C)C(=O)[C@H](CC1(C)C)O2)/C=C/C=C(\C)/C#CC1=C(C)C[C@H](CC1(C)C)O

Other Databases

PubChem CID
162911413
Carotenoid ID
CA00485

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 658.17
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 10.13
Molar Refractivity 182.79

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021