Structure Database (LMSD)

Common Name
Violaxanthin di-laurate
Systematic Name
(3S,5R,6S,3'S,5'R,6'S)-5,6:5',6'-Diepoxy-5,6,5',6'-tetrahydro-β,β-carotene-3-laurate-3'-laurate
Synonyms
LM ID
LMPR01070739
Formula
C64H100O6
Exact Mass
Calculate m/z
964.75199
Status
Curated
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
Malus domestica (#3750)
Magnoliopsida (#3398)
Chlorophyll and carotenoid pigments in the peel and flesh of commercial apple fruit varieties,
Food Res Int, 2014

String Representations

InChiKey (Click to copy)
SGLAMULMVFJSAO-NGLPVYKPSA-N
InChi (Click to copy)
InChI=1S/C64H100O6/c1-13-15-17-19-21-23-25-27-29-41-57(65)67-55-47-59(7,8)63(61(11,49-55)69-63)45-43-53(5)39-33-37-51(3)35-31-32-36-52(4)38-34-40-54(6)44-46-64-60(9,10)48-56(50-62(64,12)70-64)68-58(66)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,55-56H,13-30,41-42,47-50H2,1-12H3/b32-31+,37-33+,38-34+,45-43+,46-44+,51-35+,52-36+,53-39+,54-40+/t55-,56-,61+,62+,63-,64-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@@]2(O[C@]2(C)C[C@H]1OC(CCCCCCCCCCC)=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](OC(CCCCCCCCCCC)=O)CC2(C)C

Other Databases

PubChem CID
13932669
Carotenoid ID
CA01240

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 4
Aromatic Rings
Rotatable Bonds 34
Van der Waals Molecular Volume 1090.02
Topological Polar Surface Area 77.66
Hydrogen Bond Donors
Hydrogen Bond Acceptors 6
logP 19.63
Molar Refractivity 297.72

Admin

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