Structure Database (LMSD)

Common Name
6'-Hydroxysiphonaxanthin decenoate
Systematic Name
(3R,3'R,6'-)-19-(trans-Dec-2-enoyloxy)-3,3',6'-trihydroxy-7,8-dihydro-β,ε-caroten-8-one
Synonyms
LM ID
LMPR01070951
Formula
C50H72O6
Exact Mass
Calculate m/z
768.53289
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
Polyblepharides amylifera (#1486889)
Pyramimonadophyceae (#2704063)
Additional carotenoid prototype representatives and a general chemosystematic evaluation of carotenoids in prasinophyceae (chlorophyta),
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
WCYKTJZLELFYNE-GLVWCKTMSA-N
InChi (Click to copy)
InChI=1S/C50H72O6/c1-11-12-13-14-15-16-17-28-47(54)56-36-42(46(53)33-45-40(5)31-43(51)34-48(45,7)8)27-21-26-38(3)23-19-18-22-37(2)24-20-25-39(4)29-30-50(55)41(6)32-44(52)35-49(50,9)10/h17-30,32,43-44,51-52,55H,11-16,31,33-36H2,1-10H3/b19-18+,24-20+,26-21+,28-17+,30-29+,37-22+,38-23+,39-25+,42-27+/t43-,44+,50?/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(CC(=O)/C(/COC(=O)/C=C/CCCCCCC)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2(O)C(C)=C[C@H](O)CC2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
162902484
Carotenoid ID
CA00665

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 2
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 867.26
Topological Polar Surface Area 104.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 12.51
Molar Refractivity 235.87

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Created at
17th Nov 2021
Updated at
5th Jan 2022