Structure Database (LMSD)

O HO O OH OH OH
Common Name
19'-Hydroxyfucoxanthinol
Systematic Name
(3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3,3',5',19'-tetrahydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-β,β-caroten-8-one
Synonyms
LM ID
LMPR01070831
Formula
C40H56O6
Exact Mass
Calculate m/z
632.40769
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)
FFSKZYCAMGRBHN-DLZDYNGOSA-N
InChi (Click to copy)
InChI=1S/C40H56O6/c1-28(16-12-18-30(3)34(44)26-40-37(6,7)23-33(43)25-39(40,9)46-40)14-10-11-15-29(2)17-13-19-31(27-41)20-21-35-36(4,5)22-32(42)24-38(35,8)45/h10-20,32-33,41-43,45H,22-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,31-19-/t21-,32-,33-,38+,39+,40-/m0/s1
SMILES (Click to copy)

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Emiliania huxleyi (#2903)
Animal carotenoids. 32. Carotenoids of Mytilus edulis (edible mussel).,
Acta Chem Scand B, 1988
Pubmed ID: 3227741

Other Databases

PubChem CID
162906011
Carotenoid ID
CA00517

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 3
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 689.82
Topological Polar Surface Area 110.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 8.81
Molar Refractivity 189.02

Admin

Created at
17th Nov 2021
Updated at
16th Dec 2021