Structure Database (LMSD)

Common Name
Isoclathriaxanthin
Systematic Name
(3S)-3-Hydroxy-β,phi-caroten-4-one
Synonyms
LM ID
LMPR01070990
Formula
C40H50O2
Exact Mass
Calculate m/z
562.38108
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
unclassified Tedania (#2685267)
Demospongiae (#6042)
Absolute stereochemistry of two carotenoids, clathriaxanthin and isoclathriaxanthin isolated from the marine sponge Tedania digitata,
Fish Sci, 2001

String Representations

InChiKey (Click to copy)
MHBBGHNYQMTJIG-QEGCERLCSA-N
InChi (Click to copy)
InChI=1S/C40H50O2/c1-28(17-13-19-30(3)21-25-36-33(6)24-23-32(5)34(36)7)15-11-12-16-29(2)18-14-20-31(4)22-26-37-35(8)39(42)38(41)27-40(37,9)10/h11-26,38,41H,27H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/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(=O)[C@H]1O

Other Databases

PubChem CID
21776106
Carotenoid ID
CA00726

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 645.56
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.60
Molar Refractivity 183.90

Admin

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