Structure Database (LMSD)

Common Name
Botryoxanthin B
Systematic Name
Complex ketal derivative of β,β-Carotene-4,4'-dione
Synonyms
LM ID
LMPR01070850
Formula
C74H110O3
Exact Mass
Calculate m/z
1046.845495
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)
RKCBSTGPKMXWBJ-LHTNFALLSA-N
InChi (Click to copy)
InChI=1S/C74H110O3/c1-52(2)59(10)40-42-62(13)61(12)39-36-56(7)34-27-35-70-73(22,49-46-64(15)63(14)43-41-60(11)53(3)4)77-74(76-70)51-50-72(20,21)68(66(74)17)45-38-58(9)33-26-31-55(6)29-24-23-28-54(5)30-25-32-57(8)37-44-67-65(16)69(75)47-48-71(67,18)19/h23-26,28-34,37-38,44-45,59-61,64,70H,1,3,13-14,27,35-36,39-43,46-51H2,2,4-12,15-22H3/b24-23+,30-25+,31-26+,44-37+,45-38+,54-28+,55-29+,56-34+,57-32+,58-33+
SMILES (Click to copy)
C1C(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/C2=C(C)C(=O)CCC2(C)C)=C(C)C2(OC(C)(CCC(C)C(=C)CCC(C)C(=C)C)C(CC/C=C(\C)/CCC(C)C(=C)CCC(C)C(=C)C)O2)C1

Other Databases

PubChem CID
15385341
Carotenoid ID
CA00528

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 3
Aromatic Rings
Rotatable Bonds 29
Van der Waals Molecular Volume 1233.17
Topological Polar Surface Area 39.67
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 22.78
Molar Refractivity 340.29

Admin

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