Structure Database (LMSD)

Common Name
Capsochrome
Systematic Name
5,8-Epoxy-3,3'-dihydroxy-5,8-dihydro-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01071011
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
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 Protousnea (#2640111)
Lecanoromycetes (#147547)
Carotenoids in representatives of the Protousnea (Parmeliaceae), endemic genus from South America,
Feddes Repertorium, 2005

String Representations

InChiKey (Click to copy)
WPXHAEKYWJBTNX-OMSIYMKDSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8)15-11-12-16-29(2)19-14-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
SMILES (Click to copy)
C1C(C)(C)C2=CC(OC2(C)CC1O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C1(C)CC(O)CC1(C)C)=O

Other Databases

PubChem CID
171119454
Carotenoid ID
CA00747

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 672.24
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 10.16
Molar Refractivity 186.15

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022