Structure Database (LMSD)

Common Name
Lycopanerol J
Systematic Name
Complex derivative of psi,psi-caroten
Synonyms
LM ID
LMPR01070499
Formula
C120H236O7
Exact Mass
Calculate m/z
1789.811105
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)
Lycopanerols I-L, four new tetraterpenoid ethers from Botryococcus braunii.,
J Nat Prod, 2003
Pubmed ID: 12828460

String Representations

InChiKey (Click to copy)
ICSSFSVOQUVGQA-TUKVVMKLSA-N
InChi (Click to copy)
InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,122)110-81-82-111(123-110)119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)127-120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)113-84-83-112(124-113)118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)126-116(26,86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4)109(121)79-80-114-117(27,125-114)87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109?,110-,111-,112-,113-,114?,115?,116?,117?,118?,119?,120?/m1/s1
SMILES (Click to copy)
CC([C@@H]1O[C@@H](C(C)(OC(C(O)CCC2OC2(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC1)(OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1O[C@H](CC1)C(O)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

Other Databases

PubChem CID
10855351
Carotenoid ID
CA00118

Calculated Physicochemical Properties

Heavy Atoms 127
Rings 3
Aromatic Rings
Rotatable Bonds 84
Van der Waals Molecular Volume 2109.01
Topological Polar Surface Area 94.05
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 41.27
Molar Refractivity 565.18

Admin

Created at
17th Nov 2021
Updated at
6th Apr 2022