Structure Database (LMSD)

Common Name
Thermozeaxanthin-13
Systematic Name
(3R,3'R)-3'-[(6-O-11-Methyldodecanoyl-b-D-glucopyranosyl)oxy]-β,β-caroten-3-ol
Synonyms
LM ID
LMPR01070702
Formula
C59H90O8
Exact Mass
Calculate m/z
926.66357
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
Thermus thermophilus (#274)
Deinococci (#188787)
Thermocryptoxanthins: novel intermediates in the carotenoid biosynthetic pathway of Thermus thermophilus,
Arch Microbiol, 1996
Pubmed ID: 8661926

String Representations

InChiKey (Click to copy)
HHINJQKIQDURLW-XFMDTAGXSA-N
InChi (Click to copy)
InChI=1S/C59H90O8/c1-41(2)24-18-16-14-13-15-17-19-31-53(61)65-40-52-54(62)55(63)56(64)57(67-52)66-49-37-47(8)51(59(11,12)39-49)35-33-45(6)30-23-28-43(4)26-21-20-25-42(3)27-22-29-44(5)32-34-50-46(7)36-48(60)38-58(50,9)10/h20-23,25-30,32-35,41,48-49,52,54-57,60,62-64H,13-19,24,31,36-40H2,1-12H3/b21-20+,27-22+,28-23+,34-32+,35-33+,42-25+,43-26+,44-29+,45-30+/t48-,49-,52-,54-,55+,56-,57-/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)CCCCCCCCCC(C)C)O1

Other Databases

PubChem CID
139584000
Carotenoid ID
CA00386

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 3
Aromatic Rings
Rotatable Bonds 25
Van der Waals Molecular Volume 1030.82
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 15.38
Molar Refractivity 281.14

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021