Structure Database (LMSD)

Common Name
Thermozeaxanthin-17
Systematic Name
(3R,3'R)-3'-[(6-O-15-Methylhexadecanoyl-β-D-gluycopyranosyl)oxy]-β,β-caroten-3-ol
Synonyms
  • Zeaxanthin glucoside ester
LM ID
LMPR01070109
Formula
C63H98O8
Exact Mass
Calculate m/z
982.72617
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thermus thermophilus (#274)
Deinococci (#188787)
Thermozeaxanthins, New Carotenoid-glycoside-esters from Thermophilic Eubacterium Thermus thermophilus,
Tetrahedron Letts, 1995

String Representations

InChiKey (Click to copy)
NYTQKXXVJXMQSW-DSSRBQPMSA-N
InChi (Click to copy)
InChI=1S/C63H98O8/c1-45(2)28-22-20-18-16-14-13-15-17-19-21-23-35-57(65)69-44-56-58(66)59(67)60(68)61(71-56)70-53-41-51(8)55(63(11,12)43-53)39-37-49(6)34-27-32-47(4)30-25-24-29-46(3)31-26-33-48(5)36-38-54-50(7)40-52(64)42-62(54,9)10/h24-27,29-34,36-39,45,52-53,56,58-61,64,66-68H,13-23,28,35,40-44H2,1-12H3/b25-24+,31-26+,32-27+,38-36+,39-37+,46-29+,47-30+,48-33+,49-34+/t52-,53-,56-,58-,59+,60-,61-/m1/s1
SMILES (Click to copy)
C1(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)O3)C[C@@]2(C)C)=C(C)C[C@@H](O)C[C@@]1(C)C

Other Databases

LIPIDBANK ID
VCA1027
PubChem CID
16061244
Carotenoid ID
CA00389

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 3
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 1100.02
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 16.94
Molar Refractivity 299.61

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Created at
-
Updated at
18th Jan 2022