Structure Database (LMSD)

Common Name
Didemethylspirilloxanthin glucoside
Systematic Name
1'-(β-D-Glucopyranosyloxy)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1-ol
Synonyms
LM ID
LMPR01070450
Formula
C46H66O7
Exact Mass
Calculate m/z
730.480855
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
Polyangium fumosum (#889272)
Four new carotenoids from Polyangium fumosum (Myxobacteria): 3,3',4,4'-tetradehydro-1,1',2,2'-tetradydro-1,1'-dihydroxy-y,y-carotene (di-O-demethylspirilloxanthin), its b-glucoside and glucoside fatty acid esters,
Eur J Org Chem, 1995

String Representations

InChiKey (Click to copy)
UMLDVSWNTGHKOL-YNQBKWTOSA-N
InChi (Click to copy)
InChI=1S/C46H66O7/c1-34(21-13-23-36(3)25-15-27-38(5)29-17-31-45(7,8)51)19-11-12-20-35(2)22-14-24-37(4)26-16-28-39(6)30-18-32-46(9,10)53-44-43(50)42(49)41(48)40(33-47)52-44/h11-30,40-44,47-51H,31-33H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,30-18+,34-19+,35-20+,36-23+,37-24+,38-27+,39-28+/t40-,41-,42+,43-,44+/m1/s1
SMILES (Click to copy)
C(=C(/C)\C=C\CC(C)(C)O)/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(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)(C)C

Other Databases

PubChem CID
101921511
Carotenoid ID
CA00103

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 1
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 819.21
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 10.99
Molar Refractivity 225.06

Admin

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