Structure Database (LMSD)

Common Name
7,8-Didehydroaaptopurpurin
Systematic Name
3-Methoxy-7,8-didehydro-β,chi-carotene
Synonyms
LM ID
LMPR01070994
Formula
C41H52O
Exact Mass
Calculate m/z
560.401815
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
unclassified Tedania (#2685267)
Demospongiae (#6042)
Occurrence of a New Carotenoid 7, 8-Didehydroaaptopurpurin in Sea Sponge Tedania digitata,
NIPPON SUISAN GAKKAISHI, 1988

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

Other Databases

PubChem CID
162933515
Carotenoid ID
CA00730

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