Structure Database (LMSD)

Common Name
Dihydrodecaprenoxanthin glucoside
Systematic Name
2-(4-Glucosyloxy-3-methylbut-2-enyl)-2'-(4-hydroxy-3-methylbut-2-enyl)-7,8-dihydro-ε,ε-carotene
Synonyms
LM ID
LMPR01080050
Formula
C56H84O7
Exact Mass
Calculate m/z
868.621705
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

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)
HMTLKEAGQADUSV-UAFLBNOOSA-N
InChi (Click to copy)
InChI=1S/C56H84O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-25,27-28,33,46-54,57-61H,26,29-32,34-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46?,47?,48?,49?,50-,51-,52+,53-,54-/m1/s1
SMILES (Click to copy)
C1(C/C=C(/CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)\C)C(C)(C)C(CC/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(C)=CCC(C/C=C(\C)/CO)C2(C)C)C(C)=CC1

Other Databases

PubChem CID
162936096
Carotenoid ID
CA00941

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 3
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 970.13
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 13.76
Molar Refractivity 266.67

Admin

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