Structure Database (LMSD)

Common Name
Tobiraxanthin D
Systematic Name
(3S,3'S,5'R,6'S)-3,3',5',6'-tetrahydroxy-β,β-carotene-5,6-dione-3-myristate
Synonyms
LM ID
LMPR01070892
Formula
C54H84O7
Exact Mass
Calculate m/z
844.621706
Status
Curated
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)
QDZWWJNTPKQWQD-RIBAHGSFSA-N
InChi (Click to copy)
InChI=1S/C54H84O7/c1-12-13-14-15-16-17-18-19-20-21-22-33-50(58)61-48(38-46(6)55)41-51(7,8)49(57)35-34-44(4)31-25-29-42(2)27-23-24-28-43(3)30-26-32-45(5)36-37-54(60)52(9,10)39-47(56)40-53(54,11)59/h23-32,34-37,47-48,56,59-60H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,35-34+,37-36+,42-27+,43-28+,44-31+,45-32+/t47-,48+,53+,54+/m0/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@@]1(O)C(C)(C)C[C@H](O)C[C@]1(O)C)\C

Other Databases

PubChem CID
163053400
Carotenoid ID
CA01030

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 1
Aromatic Rings
Rotatable Bonds 29
Van der Waals Molecular Volume 960.25
Topological Polar Surface Area 121.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 13.94
Molar Refractivity 257.03

Admin

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