Structure Database (LMSD)

O HO O HO O
Common Name
Agelaxanthin B
Systematic Name
19,3',8'-Trihydroxy-3,19-dimethoxy-7,8-didehydro-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01071020
Formula
C42H58O5
Exact Mass
Calculate m/z
642.428425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
DSPUKWBPWQZZJD-RSFRUAQZSA-N
InChi (Click to copy)
InChI=1S/C42H58O5/c1-30(18-14-20-32(3)38(44)25-39(45)42(9)27-35(43)26-41(42,7)8)16-12-13-17-31(2)19-15-21-34(29-46-10)22-23-37-33(4)24-36(47-11)28-40(37,5)6/h12-21,25,35-36,43-44H,24,26-29H2,1-11H3/b13-12+,18-14+,19-15+,30-16+,31-17+,32-20+,34-21-,38-25-
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(\COC)/C#CC1C(C)(C)CC(OC)CC=1C

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

Other Databases

PubChem CID
171119200
Carotenoid ID
CA00999

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 722.71
Topological Polar Surface Area 75.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 10.28
Molar Refractivity 197.30

Admin

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