Structure Database (LMSD)

Common Name
1',2'-Dihydro-1'-hydroxytorulene rhamnoside
Systematic Name
1'-Rhamnosyloxy-3',4'-didehydro-1',2'-dihydro-β,psi-carotene
Synonyms
LM ID
LMPR01070533
Formula
C46H66O5
Exact Mass
Calculate m/z
698.491025
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QLXWCCHBGNMCPE-LGXHBDGYSA-N
InChi (Click to copy)
InChI=1S/C46H66O5/c1-33(19-12-13-20-34(2)22-16-26-37(5)29-30-40-38(6)28-18-31-45(40,8)9)21-14-23-35(3)24-15-25-36(4)27-17-32-46(10,11)51-44-43(49)42(48)41(47)39(7)50-44/h12-17,19-27,29-30,39,41-44,47-49H,18,28,31-32H2,1-11H3/b13-12+,21-14+,22-16+,24-15+,27-17+,30-29+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,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/C=C(\C)/C=C/CC(C)(O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C)=C(C)CC1

Other Databases

PubChem CID
163057276
Carotenoid ID
CA00238

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 2
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 791.91
Topological Polar Surface Area 81.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 12.31
Molar Refractivity 219.17

Admin

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