Structure Database (LMSD)
Common Name
7,8-Didehydroaaptopurpurin
Systematic Name
3-Methoxy-7,8-didehydro-β,chi-carotene
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 7,8-Didehydroaaptopurpurin
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)
JXAMSIPPOCFEQO-JUSPVNCDSA-N
InChi (Click to copy)
InChI=1S/C41H52O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-22,24-26,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,30-16+,31-17+,32-20+,33-21+/t39-/m1/s1
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=CC=C(C)C(C)=C2C)=C(C)C[C@H]1OC
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Tedania
(#2685267)
Demospongiae
(#6042)
Occurrence of a New Carotenoid 7, 8-Didehydroaaptopurpurin in Sea Sponge Tedania digitata,
NIPPON SUISAN GAKKAISHI, 1988
NIPPON SUISAN GAKKAISHI, 1988
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
2
Aromatic Rings
1
Rotatable Bonds
9
Van der Waals Molecular Volume
654.07
Topological Polar Surface Area
9.23
Hydrogen Bond Donors
Hydrogen Bond Acceptors
1
logP
11.52
Molar Refractivity
186.93
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022