Structure Database (LMSD)

Common Name
Tobiraxanthin A3
Systematic Name
(3S,3'S)-3,3'-dihydroxy-5,6,5',6'-diseco-β,β-carotene-5,6,5',6'-tetraone-dilaurate
Synonyms
LM ID
LMPR01070889
Formula
C64H100O8
Exact Mass
Calculate m/z
996.74182
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
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

String Representations

InChiKey (Click to copy)
YBROMIZOJXNWSO-RCKPQAPXSA-N
InChi (Click to copy)
InChI=1S/C64H100O8/c1-13-15-17-19-21-23-25-27-29-41-61(69)71-57(47-55(7)65)49-63(9,10)59(67)45-43-53(5)39-33-37-51(3)35-31-32-36-52(4)38-34-40-54(6)44-46-60(68)64(11,12)50-58(48-56(8)66)72-62(70)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,57-58H,13-30,41-42,47-50H2,1-12H3/b32-31+,37-33+,38-34+,45-43+,46-44+,51-35+,52-36+,53-39+,54-40+/t57-,58-/m1/s1
SMILES (Click to copy)
CC(=O)C[C@@H](OC(=O)CCCCCCCCCCC)CC(C)(C)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=C/C(=O)C(C)(C)C[C@H](OC(=O)CCCCCCCCCCC)CC(=O)C)\C

Other Databases

PubChem CID
101183205
Carotenoid ID
CA01027

Calculated Physicochemical Properties

Heavy Atoms 72
Rings
Aromatic Rings
Rotatable Bonds 44
Van der Waals Molecular Volume 1146.48
Topological Polar Surface Area 120.88
Hydrogen Bond Donors
Hydrogen Bond Acceptors 8
logP 17.72
Molar Refractivity 302.61

Admin

Created at
17th Nov 2021
Updated at
20th Dec 2021