Structure Database (LMSD)
Common Name
Thermocryptoxanthin-13
Systematic Name
(3R)-3-[(6-O-10-Methylundecanoyl-b-D-glucopyranosyl)oxy]-β,β-carotene
Synonyms
3D model of Thermocryptoxanthin-13
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JEEGARLDXJKPPW-FUHUBYOFSA-N
InChi (Click to copy)
InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,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)CCCC2(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
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
Arch Microbiol, 1996
Pubmed ID:
8661926
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
3
Aromatic Rings
Rotatable Bonds
25
Van der Waals Molecular Volume
1022.03
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
16.12
Molar Refractivity
279.24
Admin
Created at
17th Nov 2021
Updated at
2nd Dec 2021