Structure Database (LMSD)

Common Name
Braunixanthin 1
Systematic Name
Complex ketal derivative of β,β-caroten-4-one
Synonyms
LM ID
LMPR01070855
Formula
C110H176O8
Exact Mass
Calculate m/z
1625.33652
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
Botryococcus braunii (#38881)
Trebouxiophyceae (#75966)
Braunixanthins 1 and 2, new carotenoids from the green microalga Botryococcus braunii,
Tetrahedron, 1997

String Representations

InChiKey (Click to copy)
KZGAYNQLIQUYHL-ZSDMINCTSA-N
InChi (Click to copy)
InChI=1S/C110H176O8/c1-26-27-28-42-46-61-99(116-102-80-108(20,21)98(94(17)105(102)111)70-64-86(9)58-51-56-84(7)54-49-48-53-83(6)55-50-57-85(8)63-69-97-93(16)59-52-75-107(97,18)19)100(62-47-44-41-39-37-35-33-31-29-30-32-34-36-38-40-43-45-60-95-78-96(114-24)79-101(115-25)106(95)112)118-110(23,77-74-92(15)90(13)68-66-88(11)82(4)5)104-72-71-103(117-104)109(22,113)76-73-91(14)89(12)67-65-87(10)81(2)3/h48-51,53-58,63-64,69-70,78-79,87-88,91-92,99-100,102-104,112-113H,2,4,12-13,26-47,52,59-62,65-68,71-77,80H2,1,3,5-11,14-25H3/b49-48+,55-50+,56-51+,69-63+,70-64+,83-53+,84-54+,85-57+,86-58+
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)CCCC2(C)C)=C(C)C(=O)C1OC(CCCCCCC)C(CCCCCCCCCCCCCCCCCCCC1C=C(OC)C=C(OC)C=1O)OC(C)(CCC(C)C(=C)CCC(C)C(=C)C)C1OC(CC1)C(O)(C)CCC(C)C(=C)CCC(C)C(=C)C

Other Databases

PubChem CID
171119398
Carotenoid ID
CA00529

Calculated Physicochemical Properties

Heavy Atoms 118
Rings 4
Aromatic Rings 1
Rotatable Bonds 61
Van der Waals Molecular Volume 1871.38
Topological Polar Surface Area 105.75
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 33.87
Molar Refractivity 514.10

Admin

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