Structure Database (LMSD)

Common Name
Adonixanthin 3-glucoside
Systematic Name
Synonyms
LM ID
LMPR01070017
Formula
C46H64O8
Exact Mass
Calculate m/z
744.46012
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
LOISLDIJCYHBBP-RWAFDYDPSA-N
InChi (Click to copy)
InChI=1S/C46H64O8/c1-29(17-13-19-31(3)21-23-36-33(5)25-35(48)26-45(36,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(27-46(37,9)10)53-44-43(52)42(51)41(50)39(28-47)54-44/h11-24,35,38-39,41-44,47-48,50-52H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,38+,39-,41-,42+,43-,44-/m1/s1
SMILES (Click to copy)
C1(/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)C[C@@H](O)CC2(C)C)=C(C)C(=O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)CC1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Agrobacterium aurantiacum (#44155)
Alphaproteobacteria (#28211)
New Carotenoid Glucosides, Astaxanthin Glucoside and Adonixanthin Glucoside, Isolation from the Astaxanthin-Producing Marine Bacterium Agrobacterium aurantiacum,
J Nat Prod, 1995

Other Databases

CHEBI ID
141501
LIPIDBANK ID
VCA0015
PubChem CID
16061190
Carotenoid ID
CA00523

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 3
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 805.92
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 9.84
Molar Refractivity 221.27

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Created at
-
Updated at
15th Sep 2021