Structure Database (LMSD)

Common Name
Botryoxanthin A
Systematic Name
Complex ketal derivative of β,β-caroten-4-one
Synonyms
LM ID
LMPR01070849
Formula
C74H112O2
Exact Mass
Calculate m/z
1032.86623
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
Botryococcus braunii (#38881)
Trebouxiophyceae (#75966)
Pigment Composition of the Green Microalga Botryococcus braunii Kawaguchi-1,
Fisheries Sci, 1998

String Representations

InChiKey (Click to copy)
SNYODJNKBVCEKK-ZZSAXZFFSA-N
InChi (Click to copy)
InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-35,39-40,46-47,60-62,65,70H,1,3,13-14,27-28,36-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+
SMILES (Click to copy)
C(C)(C(=C)CCC(C)C(C)=C)CC/C(/C)=C/CCC1OC2(CCC(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)=C2C)OC1(C)CCC(C)C(=C)CCC(C)C(=C)C

Other Databases

PubChem CID
15282391
Carotenoid ID
CA00527

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 3
Aromatic Rings
Rotatable Bonds 29
Van der Waals Molecular Volume 1227.02
Topological Polar Surface Area 22.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 23.60
Molar Refractivity 339.90

Admin

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