Structure Database (LMSD)

Common Name
Okadaxanthin
Systematic Name
(2R,6R,2'R,6'R)-2,2'-Bis-(4-hydroxy-2-methylbut-2-enyl)-ε,ε-carotene
Synonyms
LM ID
LMPR01080047
Formula
C50H72O2
Exact Mass
Calculate m/z
704.55323
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudomonas sp. (#306)
Gammaproteobacteria (#1236)
Okadaxanthin, a novel C50-carotenoid from a bacterium,Pseudomonas sp. KK10206C associated with marine sponge,Halichondria okadai,
Experientia, 1994

String Representations

InChiKey (Click to copy)
BHONBYIDLOVJEW-GRNUDOEXSA-N
InChi (Click to copy)
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)23-29-47-43(7)25-27-45(49(47,9)10)35-41(5)31-33-51)17-13-14-18-38(2)20-16-22-40(4)24-30-48-44(8)26-28-46(50(48,11)12)36-42(6)32-34-52/h13-26,29-32,45-48,51-52H,27-28,33-36H2,1-12H3/b14-13+,19-15+,20-16+,29-23+,30-24+,37-17+,38-18+,39-21+,40-22+,41-31+,42-32+/t45-,46-,47-,48-/m1/s1
SMILES (Click to copy)
[C@@H]1(C/C(/C)=C/CO)C(C)(C)[C@H](/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(C)=CC[C@H](C/C(/C)=C/CO)C2(C)C)C(C)=CC1

Other Databases

PubChem CID
23428245
Carotenoid ID
CA00936

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 2
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 832.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 14.00
Molar Refractivity 230.90

Admin

Created at
17th Nov 2021
Updated at
8th Dec 2021