Structure Database (LMSD)

Common Name
Tobiraxanthin A1
Systematic Name
(3S,3'S)-3,3'-dihydroxy-5,6,5',6'-diseco-β,β-carotene-5,6,5',6'-tetraone-dimyristate
Synonyms
LM ID
LMPR01070887
Formula
C68H108O8
Exact Mass
Calculate m/z
1052.804422
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)
GLZKMOHEXKQACW-YCWVDWBYSA-N
InChi (Click to copy)
InChI=1S/C68H108O8/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(73)75-61(51-59(7)69)53-67(9,10)63(71)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64(72)68(11,12)54-62(52-60(8)70)76-66(74)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-50,61-62H,13-34,45-46,51-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t61-,62-/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)CCCCCCCCCCCCC)CC(=O)C)\C

Other Databases

PubChem CID
101183203
Carotenoid ID
CA01025

Calculated Physicochemical Properties

Heavy Atoms 76
Rings
Aromatic Rings
Rotatable Bonds 48
Van der Waals Molecular Volume 1215.68
Topological Polar Surface Area 120.88
Hydrogen Bond Donors
Hydrogen Bond Acceptors 8
logP 19.28
Molar Refractivity 321.07

Admin

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