Structure Database (LMSD)

Common Name
Tethyanine
Systematic Name
3,4-Didehydro-β,phi-carotene
Synonyms
LM ID
LMPR01070986
Formula
C40H50
Exact Mass
Calculate m/z
530.39125
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 Tethya (#2684942)
Demospongiae (#6042)
The structure of a new carotenoid tethyanine in sea sponge Tethya amamensis,
Nippon Suisan Gakkaishi, 1984

String Representations

InChiKey (Click to copy)
UCGGIODJLWGWGY-FOHJNKRASA-N
InChi (Click to copy)
InChI=1S/C40H50/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-28H,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+
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=C1

Other Databases

PubChem CID
23425247
Carotenoid ID
CA00721

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 627.98
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 11.94
Molar Refractivity 181.51

Admin

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