Structure Database (LMSD)

Common Name
Decaprenoxanthin monoglucoside
Systematic Name
(2R,6R,2'R,6'R)-2-[4-(β-D-Glucopyranosyloxy)-3-methylbut-2-enyl]-2'-(4-hydroxy-3-methylbut-2-enyl)-ε,ε-carotene
Synonyms
LM ID
LMPR01080022
Formula
Exact Mass
Calculate m/z
880.621705
Status
Active

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arthrobacter sp. (#1667)
Actinomycetes (#1760)
Bacterial carotenoids. 38. C 50 -carotenoids. 9. Isolation of decaprenoxanthin mono- and diglucoside from an Arthrobacter sp.,
Acta Chem Scand, 1972
Pubmed ID: 4635696
Corynebacterium glutamicum (#1718)
Actinomycetes (#1760)
Detailed biosynthetic pathway to decaprenoxanthin diglucoside in Corynebacterium glutamicum and identification of novel intermediates.,
Arch Microbiol, 2001
Pubmed ID: 11511870

String Representations

InChiKey (Click to copy)
XTGXOIOSCAYUME-PIJQLACMSA-N
InChi (Click to copy)
InChI=1S/C57H84O7/c1-38(18-14-15-19-39(2)21-17-23-41(4)26-33-50-44(7)28-31-48(57(50,12)13)34-45(8)46(9)35-58)20-16-22-40(3)25-32-49-43(6)27-30-47(56(49,10)11)29-24-42(5)37-63-55-54(62)53(61)52(60)51(36-59)64-55/h14-28,32-33,47-55,58-62H,29-31,34-37H2,1-13H3/b15-14+,20-16+,21-17+,32-25+,33-26+,38-18+,39-19+,40-22+,41-23+,42-24+,46-45+/t47-,48+,49+,50+,51+,52+,53-,54+,55+/m0/s1
SMILES (Click to copy)
[C@@H]1(C/C=C(\C)/CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(C)(C)[C@H](/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(C)=CC[C@H](C/C(/C)=C(\C)/CO)C2(C)C)C(C)=CC1

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 3
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 984.79
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 13.93
Molar Refractivity 271.20

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Created at
17th Nov 2021
Updated at
3rd Dec 2021