Structure Database (LMSD)

Common Name
Vaucheriaxanthin 3-acetate 19'-octanoate
Systematic Name
(3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3'-ethanoyloxy-19-octanoyloxy-6',7'-didehydro-5,6,5',6'-tetrahydro-β,β-carotene-3,5'-diol
Synonyms
LM ID
LMPR01070751
Formula
C50H72O7
Exact Mass
Calculate m/z
784.527805
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
Microchloropsis salina (#2511165)
Eustigmatophyceae (#5747)
Phytoplankton Pigments, 2012

String Representations

InChiKey (Click to copy)
JYJFYJLLQQTZBJ-AYSGSIDZSA-N
InChi (Click to copy)
InChI=1S/C50H72O7/c1-12-13-14-15-16-27-45(53)55-36-41(30-31-50-47(8,9)32-42(52)33-49(50,11)57-50)26-20-25-38(3)22-18-17-21-37(2)23-19-24-39(4)28-29-44-46(6,7)34-43(56-40(5)51)35-48(44,10)54/h17-26,28,30-31,42-43,52,54H,12-16,27,32-36H2,1-11H3/b18-17+,23-19+,25-20+,31-30+,37-21+,38-22+,39-24+,41-26-/t29-,42-,43-,48+,49+,50-/m0/s1
SMILES (Click to copy)
C(=C/C(/COC(CCCCCCC)=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=[C@]=C1C(C)(C)C[C@H](OC(=O)C)C[C@@]1(C)O)\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

Other Databases

PubChem CID
162935583
Carotenoid ID
CA00456

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 3
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 866.33
Topological Polar Surface Area 105.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.89
Molar Refractivity 235.33

Admin

Created at
17th Nov 2021
Updated at
10th Dec 2021