Structure Database (LMSD)

Common Name
Decaprenoxanthin diglucoside
Systematic Name
(2R,6R,2'R,6'R)-2,2'-Bis-[4-(β-D-glucopyranosyloxy)-3-methylbut-2-enyl]-ε,ε-carotene
Synonyms
LM ID
LMPR01080051
Formula
Exact Mass
Calculate m/z
1028.658882
Status
Curated

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

String Representations

InChiKey (Click to copy)
GLCSZLLMWUYFMF-QBWQXGLNSA-N
InChi (Click to copy)
InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+/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)/CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C2(C)C)C(C)=CC1

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 4
Aromatic Rings
Rotatable Bonds 22
Van der Waals Molecular Volume 1102.88
Topological Polar Surface Area 202.90
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 13.08
Molar Refractivity 302.26

Admin

Created at
17th Nov 2021
Updated at
8th Dec 2021