Structure Database (LMSD)

Common Name
P457
Systematic Name
(3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3',5'-dihydroxy-3-β-lactosyloxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-β,β-caroten-20-al
Synonyms
LM ID
LMPR01070764
Formula
C52H76O15
Exact Mass
Calculate m/z
940.518425
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
Symbiodinium sp. (#2950)
Dinophyceae (#2864)
Structural Confirmation of a Unique Carotenoid Lactoside, P457, in Symbiodinium sp. Strain nbrc 104787 Isolated from a Sea Anemone and its Distribution in Dinoflagellates and Various Marine Organisms.,
J Phycol, 2012
Pubmed ID: 27009990

String Representations

InChiKey (Click to copy)
FKIHEGJMQUTCRD-BSEMLCGVSA-N
InChi (Click to copy)
InChI=1S/C52H76O15/c1-31(15-12-16-32(2)20-21-39-48(4,5)24-35(56)25-50(39,8)62)14-10-11-18-34(28-53)19-13-17-33(3)22-23-52-49(6,7)26-36(27-51(52,9)67-52)63-46-44(61)42(59)45(38(30-55)65-46)66-47-43(60)41(58)40(57)37(29-54)64-47/h10-20,28,35-38,40-47,54-62H,22-27,29-30H2,1-9H3/b11-10+,15-12+,19-13+,31-14+,32-16+,33-17+,34-18+/t21-,35-,36-,37+,38+,40-,41-,42+,43+,44+,45+,46+,47+,50+,51+,52-/m0/s1
SMILES (Click to copy)

Other Databases

PubChem CID
162986508
Carotenoid ID
CA00459

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 5
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 951.81
Topological Polar Surface Area 252.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 8.64
Molar Refractivity 258.48

Admin

Created at
17th Nov 2021
Updated at
13th Dec 2021