Structure Database (LMSD)

O O O OH HO O OH HO HO
Common Name
Astaxanthin glucoside
Systematic Name
Synonyms
LM ID
LMPR01070015
Formula
C46H62O9
Exact Mass
Calculate m/z
758.439385
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)
RPOTZDWYDMWJPW-OGMIEYOFSA-N
InChi (Click to copy)
InChI=1S/C46H62O9/c1-28(17-13-19-30(3)21-23-34-32(5)39(49)36(48)25-45(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(50)37(26-46(35,9)10)54-44-43(53)42(52)41(51)38(27-47)55-44/h11-24,36-38,41-44,47-48,51-53H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t36-,37-,38+,41+,42-,43+,44+/m0/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)C(=O)[C@@H](O)CC2(C)C)=C(C)C(=O)[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

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

LIPIDBANK ID
VCA0013
PubChem CID
70698921
Carotenoid ID
CA00524

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 812.07
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 9.02
Molar Refractivity 221.66

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Created at
-
Updated at
13th Sep 2021