Structure Database (LMSD)
Common Name
6-Epineoflor
Systematic Name
(3S,5R,6S,3'S,5'R,6'R)-6',7'-Didehydro-5,6,5',6'-tetrahydro-β,β-carotene-3,5,6,3',5'-pentol
Synonyms
3D model of 6-Epineoflor
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MMYRDQLKHIDOMP-MTYISEJWSA-N
InChi (Click to copy)
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40(45)37(7,8)26-34(42)28-39(40,10)44/h11-21,23-24,33-34,41-45H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@@](O)(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=[C@@]=C2[C@@](O)(C)C[C@@H](O)CC2(C)C)[C@](C)(O)C[C@H]1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Trollius europaeus
(#212754)
Magnoliopsida
(#3398)
Neoflor und 6-Epineoflor aus Blüten von Trollius europaeus; Hochfeld-1H-NMR-Spektren von Neoxanthin und (9′Z)-Neoxanthin,
Helv Chim Acta, 1990
Helv Chim Acta, 1990
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
2
Aromatic Rings
Rotatable Bonds
9
Van der Waals Molecular Volume
693.39
Topological Polar Surface Area
101.15
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
5
logP
9.10
Molar Refractivity
189.99
Admin
Created at
17th Nov 2021
Updated at
2nd Dec 2021