Structure Database (LMSD)

Common Name
Gelliodenone
Systematic Name
3-Hydroxy-3',4'-didehydro-16'-methyl-17'-nor-β,psi-caroten-4,16'-dione
Synonyms
LM ID
LMPR01070588
Formula
C40H50O3
Exact Mass
Calculate m/z
578.375995
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
Gelliodes callista (#1336858)
Demospongiae (#6042)
A new aldehydic carotenoid gelliodesxanthin from sea sponge Gelliodes callista,
Nippon Suisan Gakkaishi, 1987

String Representations

InChiKey (Click to copy)
QQQGKROJPRSZGA-XIJSTYEFSA-N
InChi (Click to copy)
InChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3/b11-10+,19-12+,20-14+,22-16+,24-15+,26-13+,28-27+,30-17+,31-18+,32-21+,33-23+,34-25+
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/C=C(\C)/C=C/C=C/C(=O)C)=C(C)C(=O)C1O

Other Databases

PubChem CID
101423190
Carotenoid ID
CA00297

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 674.97
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 10.16
Molar Refractivity 186.07

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021