Structure Database (LMSD)

Common Name
Gelliodesxanthin
Systematic Name
3-Hydroxy-4-oxo-3',4'-didehydro-2'-apo-β,psi-caroten-2'-al
Synonyms
LM ID
LMPR01070594
Formula
C37H46O3
Exact Mass
Calculate m/z
538.344695
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)
VFPVMIPMYVASLR-TUCGVVRASA-N
InChi (Click to copy)
InChI=1S/C37H46O3/c1-28(17-11-19-30(3)20-12-21-31(4)23-14-26-38)15-9-10-16-29(2)18-13-22-32(5)24-25-34-33(6)36(40)35(39)27-37(34,7)8/h9-26,35,39H,27H2,1-8H3/b10-9+,17-11+,18-13+,20-12+,23-14+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+
SMILES (Click to copy)
C(=O)/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/C1C(C)(C)CC(O)C(=O)C=1C

Other Databases

PubChem CID
14887576
Carotenoid ID
CA00289

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 625.71
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 9.22
Molar Refractivity 172.31

Admin

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