Structure Database (LMSD)

Common Name
Eutreptiellanone
Systematic Name
(3S,5R,6S)-3,6-Epoxy-3',4',7',8'-tetradehydro-5,6-dihydro-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070770
Formula
C40H50O2
Exact Mass
Calculate m/z
562.38108
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
Eutreptiella gymnastica (#73025)
Euglenida (#3035)
Algal carotenoids with novel end groups,
Phytochemistry, 1984

String Representations

InChiKey (Click to copy)
JNXSPGFSPYDPCU-LJPWSPPJSA-N
InChi (Click to copy)
InChI=1S/C40H50O2/c1-29(18-13-20-31(3)23-24-35-33(5)22-15-26-38(35,7)8)16-11-12-17-30(2)19-14-21-32(4)25-27-40-34(6)37(41)36(42-40)28-39(40,9)10/h11-22,25,27,34,36H,26,28H2,1-10H3/b12-11+,18-13+,19-14+,27-25+,29-16+,30-17+,31-20+,32-21+/t34-,36-,40-/m0/s1
SMILES (Click to copy)
C(=C/[C@]12O[C@H](C(=O)[C@@H]1C)CC2(C)C)\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C#CC1=C(C)C=CCC1(C)C

Other Databases

PubChem CID
101318129
Carotenoid ID
CA00464

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 3
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 646.74
Topological Polar Surface Area 28.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.65
Molar Refractivity 180.80

Admin

Created at
17th Nov 2021
Updated at
13th Dec 2021