Structure Database (LMSD)

Common Name
Bastaxanthol B
Systematic Name
(3R,1'R,5'R)-3,19-Dihydroxy-3',6'-dioxo-7,8-didehydro-β,kappa-caroten-17'-al
Synonyms
LM ID
LMPR01071014
Formula
C40H50O5
Exact Mass
Calculate m/z
610.365825
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
Ianthella basta (#375146)
Demospongiae (#6042)
Carotenoids from the marine sponge lanthella basta,
Biochem Syst Ecol, 1981

String Representations

InChiKey (Click to copy)
FHUDTEAFSDROQF-JUSQSBOQSA-N
InChi (Click to copy)
InChI=1S/C40H50O5/c1-29(15-11-16-31(3)19-22-37(45)40(8)26-35(44)25-39(40,7)28-42)13-9-10-14-30(2)17-12-18-33(27-41)20-21-36-32(4)23-34(43)24-38(36,5)6/h9-19,22,28,34,41,43H,23-27H2,1-8H3/b10-9+,15-11+,17-12+,22-19+,29-13+,30-14+,31-16+,33-18-/t34-,39+,40+/m1/s1
SMILES (Click to copy)
C(=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\CO)/C#CC1C(C)(C)C[C@H](O)CC=1C)\C(=O)[C@]1(C)CC(=O)C[C@]1(C=O)C

Other Databases

PubChem CID
163057428
Carotenoid ID
CA00753

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 682.83
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 8.18
Molar Refractivity 185.03

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022