Structure Database (LMSD)

Common Name
Vaucheriaxanthin 3-acetate 19'-decanoate
Systematic Name
(3S,5R,6S,3'S,5'R,6'R)-19-Decanoyloxy-5,6-epoxy-3'-ethanoyloxy-6',7'-didehydro-5,6,5',6'-tetrahydro-β,β-carotene-3,5'-diol
Synonyms
LM ID
LMPR01070752
Formula
C52H76O7
Exact Mass
Calculate m/z
812.559105
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)
VBLNCQYNHQZAGB-NIVANGALSA-N
InChi (Click to copy)
InChI=1S/C52H76O7/c1-12-13-14-15-16-17-18-29-47(55)57-38-43(32-33-52-49(8,9)34-44(54)35-51(52,11)59-52)28-22-27-40(3)24-20-19-23-39(2)25-21-26-41(4)30-31-46-48(6,7)36-45(58-42(5)53)37-50(46,10)56/h19-28,30,32-33,44-45,54,56H,12-18,29,34-38H2,1-11H3/b20-19+,25-21+,27-22+,33-32+,39-23+,40-24+,41-26+,43-28-/t31-,44-,45-,50+,51+,52-/m0/s1
SMILES (Click to copy)
C(=C/C(/COC(CCCCCCCCC)=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
163057337
Carotenoid ID
CA00457

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 3
Aromatic Rings
Rotatable Bonds 22
Van der Waals Molecular Volume 900.93
Topological Polar Surface Area 105.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.67
Molar Refractivity 244.56

Admin

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