Structure Database (LMSD)

O O O OH OH HO O
Common Name
Thermocryptoxanthin-11
Systematic Name
(3R)-3-[(6-O-8-Methylnonanoyl-b-D-glucopyranosyl)oxy]-β,β-carotene
Synonyms
LM ID
LMPR01070700
Formula
C57H86O7
Exact Mass
Calculate m/z
882.637355
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
AOPPEYCPJLSBEA-XLNWUHDTSA-N
InChi (Click to copy)
InChI=1S/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50-,52-,53+,54-,55-/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)CCCCCCCC(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
Pubmed ID: 8661926

Other Databases

PubChem CID
163057321
Carotenoid ID
CA00383

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 3
Aromatic Rings
Rotatable Bonds 23
Van der Waals Molecular Volume 987.43
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 15.34
Molar Refractivity 270.01

Admin

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