Structure Database (LMSD)

Common Name
Thermozeaxanthin-15
Systematic Name
(3R,3'R)-3'-[(6-O-13-Methyltetradecanoyl-b-D-glucopyranosyl)oxy]-β,β-caroten-3-ol
Synonyms
  • Zeaxanthin glucoside ester
LM ID
LMPR01070704
Formula
C61H94O8
Exact Mass
Calculate m/z
954.69487
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
Thermus thermophilus (#274)
Deinococci (#188787)
Thermozeaxanthins, New Carotenoid-glycoside-esters from Thermophilic Eubacterium Thermus thermophilus,
Tetrahedron Letts, 1995

String Representations

InChiKey (Click to copy)
GUHDWRQBJQZYHJ-UXVUJNRNSA-N
InChi (Click to copy)
InChI=1S/C61H94O8/c1-43(2)26-20-18-16-14-13-15-17-19-21-33-55(63)67-42-54-56(64)57(65)58(66)59(69-54)68-51-39-49(8)53(61(11,12)41-51)37-35-47(6)32-25-30-45(4)28-23-22-27-44(3)29-24-31-46(5)34-36-52-48(7)38-50(62)40-60(52,9)10/h22-25,27-32,34-37,43,50-51,54,56-59,62,64-66H,13-21,26,33,38-42H2,1-12H3/b23-22+,29-24+,30-25+,36-34+,37-35+,44-27+,45-28+,46-31+,47-32+/t50-,51-,54-,56-,57+,58-,59-/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)=C(C)C[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCCCCCCCCCCC(C)C)O1

Other Databases

PubChem CID
101196444
Carotenoid ID
CA00388

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 3
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 1065.42
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 16.16
Molar Refractivity 290.38

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2023