Structure Database (LMSD)

Common Name
Astaxanthin dirhamnoside
Systematic Name
(3S,3'S)-3,3'-Di(α-D-rhamnosyloxy)-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070848
Formula
Exact Mass
Calculate m/z
892.46091
Status
Active

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sphingomonas astaxanthinifaciens (#407019)
Alphaproteobacteria (#28211)
Astaxanthin dirhamnoside, a new astaxanthin derivative produced by a radio-tolerant bacterium, Sphingomonas astaxanthinifaciens.,
J Antibiot (Tokyo), 2009
Pubmed ID: 19557030

String Representations

InChiKey (Click to copy)
TYEKXYGJOYFKNF-VRABBIOMSA-N
InChi (Click to copy)
InChI=1S/C50H68O14/c1-27(17-13-19-29(3)21-23-33-31(5)37(51)35(25-49(33,7)8)61-47-43(57)39(53)41(55)45(59)63-47)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(52)36(26-50(34,9)10)62-48-44(58)40(54)42(56)46(60)64-48/h11-24,35-36,39-48,53-60H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/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[C@@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)O3)CC2(C)C)=C(C)C(=O)[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)O1

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 4
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 912.86
Topological Polar Surface Area 237.04
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 7.91
Molar Refractivity 246.63

Admin

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