Structure Database (LMSD)

Common Name
1'-Hydroxy-gamma-carotene glucoside
Systematic Name
1'-β-D-Glucopyranosyloxy-1',2'-dihydro-β,psi-carotene
Synonyms
LM ID
LMPR01070538
Formula
C46H68O6
Exact Mass
Calculate m/z
716.50159
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
Chloroflexus aurantiacus (#1108)
Chloroflexia (#32061)
A Monocyclic Carotenoid Glucoside Ester is a Major Carotenoid in the Green Filamentous Bacterium Chloroflexus aurantiacus,
Plant Cell Physiol, 1995

String Representations

InChiKey (Click to copy)
WWXDXMCAUBHMOT-JBFWJIDASA-N
InChi (Click to copy)
InChI=1S/C46H68O6/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/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,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)/CCCC(C)(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C)=C(C)CC1

Other Databases

KEGG ID
C15861
CHEBI ID
80135
PubChem CID
23724600
Carotenoid ID
CA00210

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 2
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 803.34
Topological Polar Surface Area 101.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 11.79
Molar Refractivity 221.16

Admin

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