Structure Database (LMSD)

Common Name
Lycopanerol D
Systematic Name
Complex derivative of psi,psi-caroten
Synonyms
LM ID
LMPR01070497
Formula
C80H158O5
Exact Mass
Calculate m/z
1199.210925
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
Botryococcus braunii (#38881)
Trebouxiophyceae (#75966)
Six novel tetraterpenoid ethers, lycopanerols B-G, and some other constituents from the green microalga Botryococcus braunii.,
Phytochemistry, 2000
Pubmed ID: 10897485

String Representations

InChiKey (Click to copy)
YDIKFVRVEKXATB-GCQXIEMNSA-N
InChi (Click to copy)
InChI=1S/C80H158O5/c1-61(2)33-21-37-65(9)41-25-45-69(13)49-29-57-77(17,82)74-55-56-75(83-74)79(19,59-31-51-71(15)47-27-43-67(11)39-23-35-63(5)6)85-80(20,60-32-52-72(16)48-28-44-68(12)40-24-36-64(7)8)76-54-53-73(81)78(18,84-76)58-30-50-70(14)46-26-42-66(10)38-22-34-62(3)4/h61-76,81-82H,21-60H2,1-20H3/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77?,78+,79?,80?/m1/s1
SMILES (Click to copy)
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(C)[C@H](O)CC[C@@H](C(C)(OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]2O[C@H](CC2)C(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O1

Other Databases

PubChem CID
101057038
Carotenoid ID
CA00110

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 2
Aromatic Rings
Rotatable Bonds 53
Van der Waals Molecular Volume 1411.79
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 27.17
Molar Refractivity 377.90

Admin

Created at
17th Nov 2021
Updated at
8th Apr 2022