LIPID MAPS

Structure Database (LMSD)

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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

Main

Classification

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

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

DOI: 10.2331/SUISAN.53.1271

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