Structure Database (LMSD)

Common Name
Agelaxanthin A
Systematic Name
(3R)-β,phi-Caroten-3-ol
Synonyms
LM ID
LMPR01070987
Formula
C40H52O
Exact Mass
Calculate m/z
548.401815
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)
QKSYRDNACIUQLX-JWHGNKDISA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-29(17-13-19-31(3)21-25-38-34(6)24-23-33(5)36(38)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-35(7)27-37(41)28-40(39,9)10/h11-26,37,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+/t37-/m1/s1
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/C2=C(C)C=CC(C)=C2C)=C(C)C[C@H]1O

Other Databases

PubChem CID
23425010
Carotenoid ID
CA00724

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 639.41
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.42
Molar Refractivity 183.51

Admin

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