Structure Database (LMSD)

O OH OH O O O
Common Name
Tobiraxanthin C
Systematic Name
(3S,3'S,5'S)-3,3',5'-trihydroxy-6',7'-didehydro-β,β-carotene-5,6-dione-3-myristate
Synonyms
LM ID
LMPR01070891
Formula
C54H82O6
Exact Mass
Calculate m/z
826.61114
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
JACJLUDTAAZXLU-DVHQOKPWSA-N
InChi (Click to copy)
InChI=1S/C54H82O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-51(58)60-48(38-46(6)55)41-53(9,10)50(57)37-35-45(5)32-26-30-43(3)28-24-23-27-42(2)29-25-31-44(4)34-36-49-52(7,8)39-47(56)40-54(49,11)59/h23-32,34-35,37,47-48,56,59H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,37-35+,42-27+,43-28+,44-31+,45-32+/t36-,47-,48+,54+/m0/s1
SMILES (Click to copy)

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pittosporum tobira (#43073)
Magnoliopsida (#3398)
Structures of tobiraxanthins A1, A2, A3, B, C and D, new carotenoids from the seeds of Pittosporum tobira,
Tetrahedron Letts, 2002

Other Databases

PubChem CID
101183207
Carotenoid ID
CA01029

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 1
Aromatic Rings
Rotatable Bonds 28
Van der Waals Molecular Volume 948.82
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 14.45
Molar Refractivity 254.03

Admin

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