Structure Database (LMSD)

O HO O OH OH HO HO
Common Name
1',2'-Dihydro-3,1'-dihydroxytorulene glucoside
Systematic Name
1'-Glucosyloxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-3-ol
Synonyms
LM ID
LMPR01070542
Formula
Exact Mass
Calculate m/z
730.480855
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
RPYWOLOXAHTZJG-RFFSVHAKSA-N
InChi (Click to copy)
InChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-27-39-37(6)29-38(48)30-45(39,7)8)19-13-21-34(3)22-14-23-35(4)25-16-28-46(9,10)53-44-43(51)42(50)41(49)40(31-47)52-44/h11-27,38,40-44,47-51H,28-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t38?,40-,41-,42+,43-,44+/m1/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/C=C(\C)/C=C/CC(C)(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C)=C(C)CC1O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sorangium cellulosum (#56)
Deltaproteobacteria (#28221)
Carotenoid pigments of Sorangium compositum (Myxobacterales) including two new carotenoid glucoside esters and two new carotenoid rhamnosides.,
Arch Mikrobiol, 1971
Pubmed ID: 5099150

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 2
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 809.49
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 10.83
Molar Refractivity 222.97

Admin

Created at
17th Nov 2021
Updated at
26th Nov 2021