Structure Database (LMSD)

Common Name
3,4-Dehydrorhodopin glucoside
Systematic Name
1-β-D-Glucopyranosyloxy-3,4-didehydro-1,2-dihydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070448
Formula
C46H66O6
Exact Mass
Calculate m/z
714.48594
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
Rhodospirillum rubrum (#1085)
Alphaproteobacteria (#28211)
Imported from Carotenoids DB http://carotenoiddb.jp/
Chondromyces apiculatus (#51)
A new carotenoid glucoside ester from Chondromyces apiculatus,
Phytochemistry, 1973

String Representations

InChiKey (Click to copy)
QSAWSYZDZFHUNP-YPULEXTCSA-N
InChi (Click to copy)
InChI=1S/C46H66O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-21,23-31,41-45,47-50H,13,22,32-33H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1
SMILES (Click to copy)
C(=C(/C)\C=C\CC(C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)/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=C(\C)/C

Other Databases

PubChem CID
163008921
Carotenoid ID
CA00101

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 1
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 810.42
Topological Polar Surface Area 101.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 11.74
Molar Refractivity 223.16

Admin

Created at
17th Nov 2021
Updated at
22nd Nov 2021