Structure Database (LMSD)

O O O O O HO O HO
Common Name
Braunixanthin 2
Systematic Name
Complex ketal derivative of β,β-caroten-4-one
Synonyms
LM ID
LMPR01070856
Formula
C112H180O8
Exact Mass
Calculate m/z
1653.36782
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
PXKODJFDSGMEKS-IQZPHRKQSA-N
InChi (Click to copy)
InChI=1S/C112H180O8/c1-26-27-28-44-48-63-101(118-104-82-110(20,21)100(96(17)107(104)113)72-66-88(9)60-53-58-86(7)56-51-50-55-85(6)57-52-59-87(8)65-71-99-95(16)61-54-77-109(99,18)19)102(64-49-46-43-41-39-37-35-33-31-29-30-32-34-36-38-40-42-45-47-62-97-80-98(116-24)81-103(117-25)108(97)114)120-112(23,79-76-94(15)92(13)70-68-90(11)84(4)5)106-74-73-105(119-106)111(22,115)78-75-93(14)91(12)69-67-89(10)83(2)3/h50-53,55-60,65-66,71-72,80-81,89-90,93-94,101-102,104-106,114-115H,2,4,12-13,26-49,54,61-64,67-70,73-79,82H2,1,3,5-11,14-25H3/b51-50+,57-52+,58-53+,71-65+,72-66+,85-55+,86-56+,87-59+,88-60+
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(CCCCCCCCCCCCCCCCCCCCCC1C=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

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

Other Databases

PubChem CID
171119399
Carotenoid ID
CA00530

Calculated Physicochemical Properties

Heavy Atoms 120
Rings 4
Aromatic Rings 1
Rotatable Bonds 63
Van der Waals Molecular Volume 1905.98
Topological Polar Surface Area 105.75
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 34.65
Molar Refractivity 523.34

Admin

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