Structure Database (LMSD)

Common Name
Agelaxanthin C
Systematic Name
19,3',8'-Trihydroxy-3-methoxy-7,8-didehydro-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01071021
Formula
C41H56O5
Exact Mass
Calculate m/z
628.412775
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
Agelas schmidtii (#2723817)
Demospongiae (#6042)
Carotinoide aus marinen Schwämmen (Porifera): Isolierung und Struktur von sieben Hauptcarotinoiden aus Agelas schmidtii,
Helc Chim Acta, 1977

String Representations

InChiKey (Click to copy)
PUKIMUCQDWXVFJ-XUCUYSFRSA-N
InChi (Click to copy)
InChI=1S/C41H56O5/c1-29(17-13-19-31(3)37(44)24-38(45)41(9)26-34(43)25-40(41,7)8)15-11-12-16-30(2)18-14-20-33(28-42)21-22-36-32(4)23-35(46-10)27-39(36,5)6/h11-20,24,34-35,42-44H,23,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,33-20-,37-24-
SMILES (Click to copy)
C1(C)(CC(O)CC1(C)C)C(=O)/C=C(\O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\CO)/C#CC1C(C)(C)CC(OC)CC=1C

Other Databases

PubChem CID
23425011
Carotenoid ID
CA00759

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 705.41
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 9.62
Molar Refractivity 192.51

Admin

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