Structure Database (LMSD)

Common Name
Thermocryptoxanthin-13
Systematic Name
(3R)-3-[(6-O-10-Methylundecanoyl-b-D-glucopyranosyl)oxy]-β,β-carotene
Synonyms
LM ID
LMPR01070701
Formula
C59H90O7
Exact Mass
Calculate m/z
910.668655
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)
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

Other Databases

PubChem CID
162975215
Carotenoid ID
CA00385

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