Structure Database (LMSD)

O OH OH HO HO O
Common Name
Cryptoxanthin glucoside
Systematic Name
(3R)-3-(β-D-Glucopyranosyloxy)-β,β-carotene
Synonyms
LM ID
LMPR01070685
Formula
C46H66O6
Exact Mass
Calculate m/z
714.48594
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZHJIWERYMKQKHH-XFNMZINASA-N
InChi (Click to copy)
InChI=1S/C46H66O6/c1-31(18-13-20-33(3)23-25-38-35(5)22-15-27-45(38,7)8)16-11-12-17-32(2)19-14-21-34(4)24-26-39-36(6)28-37(29-46(39,9)10)51-44-43(50)42(49)41(48)40(30-47)52-44/h11-14,16-21,23-26,37,40-44,47-50H,15,22,27-30H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,31-16+,32-17+,33-20+,34-21+/t37-,40-,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/C2=C(C)CCCC2(C)C)=C(C)C[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thermus thermophilus (#274)
Deinococci (#188787)
Thermozeaxanthins, New Carotenoid-glycoside-esters from Thermophilic Eubacterium Thermus thermophilus,
Tetrahedron Letts, 1995

Other Databases

PubChem CID
100999958
Carotenoid ID
CA00360

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 3
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 790.98
Topological Polar Surface Area 101.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 11.40
Molar Refractivity 218.98

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021