Structure Database (LMSD)

Common Name
Tobiraxanthin A2
Systematic Name
(3S,3'S)-3,3'-dihydroxy-5,6,5',6'-diseco-β,β-carotene-5,6,5',6'-tetraone-3-myristate-3'-laurate
Synonyms
LM ID
LMPR01070888
Formula
C66H104O8
Exact Mass
Calculate m/z
1024.77312
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
FLCJCAFJNIGYHV-PUOCLZMASA-N
InChi (Click to copy)
InChI=1S/C66H104O8/c1-13-15-17-19-21-23-24-26-28-30-32-44-64(72)74-60(50-58(8)68)52-66(11,12)62(70)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-61(69)65(9,10)51-59(49-57(7)67)73-63(71)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,59-60H,13-32,43-44,49-52H2,1-12H3/b34-33+,39-35+,40-36+,47-45+,48-46+,53-37+,54-38+,55-41+,56-42+/t59-,60-/m1/s1
SMILES (Click to copy)
CC(=O)C[C@@H](OC(=O)CCCCCCCCCCCCC)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
101183204
Carotenoid ID
CA01026

Calculated Physicochemical Properties

Heavy Atoms 74
Rings
Aromatic Rings
Rotatable Bonds 46
Van der Waals Molecular Volume 1181.08
Topological Polar Surface Area 120.88
Hydrogen Bond Donors
Hydrogen Bond Acceptors 8
logP 18.50
Molar Refractivity 311.84

Admin

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