Structure Database (LMSD)

Common Name
19'-Hydroxyfucoxanthin (19'-butanoate)
Systematic Name
19'-Butanoyloxy-5,6-epoxy-3'-ethanoyloxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-β,β-caroten-8-one
Synonyms
LM ID
LMPR01070846
Formula
C47H66O8
Exact Mass
Calculate m/z
758.47577
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
unclassified Phaeocystis (#2636333)
Carotenoids of Prymnesiophyceae (Haptophyceae),
Biochem Syst Ecol, 1977

String Representations

InChiKey (Click to copy)
DFDLUTSJZKPDMG-YQRBBONJSA-N
InChi (Click to copy)
InChI=1S/C47H66O8/c1-12-13-16-27-53-42(51)37(25-26-41-43(6,7)30-39(54-36(5)48)31-45(41,10)52)24-18-22-34(3)20-15-14-19-33(2)21-17-23-35(4)40(50)32-47-44(8,9)28-38(49)29-46(47,11)55-47/h14-15,17-25,38-39,49,52H,12-13,16,27-32H2,1-11H3/b15-14+,21-17+,22-18+,33-19+,34-20+,35-23+,37-24-/t26-,38-,39-,45+,46+,47-/m0/s1
SMILES (Click to copy)
C(=O)(C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C(=O)OCCCCC)/C=[C@@]=C1[C@](C)(O)C[C@@H](OC(=O)C)CC1(C)C

Other Databases

PubChem CID
163057359
Carotenoid ID
CA00535

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 823.22
Topological Polar Surface Area 122.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.12
Molar Refractivity 221.96

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