Structure Database (LMSD)

Common Name
1',2'-Dihydro-1'-hydroxytorulene glucoside
Systematic Name
1'-Glucosyloxy-3',4'-didehydro-1',2'-dihydro-β,psi-carotene
Synonyms
LM ID
LMPR01070536
Formula
C46H66O6
Exact Mass
Calculate m/z
714.48594
Status
Curated
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)
UEHMCDLLWVHZJQ-GUYCTAOJSA-N
InChi (Click to copy)
InChI=1S/C46H66O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-16,18-26,28-29,40-44,47-50H,17,27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,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)CC1

Other Databases

PubChem CID
162920030
Carotenoid ID
CA00239

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 2
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 800.70
Topological Polar Surface Area 101.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 11.57
Molar Refractivity 221.07

Admin

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