Structure Database (LMSD)

Common Name
Thermocryptoxanthin-15
Systematic Name
(3R)-3-[(6-O-12-Methyltridecanoyl-b-D-glucopyranosyl)oxy]-β,β-carotene
Synonyms
LM ID
LMPR01070703
Formula
C61H94O7
Exact Mass
Calculate m/z
938.699955
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)
RDUYXVUZPBWYNT-RXOYWAAPSA-N
InChi (Click to copy)
InChI=1S/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,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)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)CCCCCCCCCCCC(C)C)O1

Other Databases

PubChem CID
101196445
Carotenoid ID
CA00387

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 3
Aromatic Rings
Rotatable Bonds 27
Van der Waals Molecular Volume 1056.63
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 16.90
Molar Refractivity 288.48

Admin

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