Structure Database (LMSD)

Common Name
Allenicmytiloxanthin
Systematic Name
(3S,5R,3'S)-3,5,3',8'-tetrahydroxy-6,7-didehydro-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01071018
Formula
C40H56O5
Exact Mass
Calculate m/z
616.412775
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Magallana gigas (#29159)
Bivalvia (#6544)
Structures of five new carotenoids from the oyster Crassostrea gigas.,
J Nat Prod, 2001
Pubmed ID: 11374947

String Representations

InChiKey (Click to copy)
WFHXPAQOVQBWGU-BFGAEFCGSA-N
InChi (Click to copy)
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-/t22-,32-,33-,39-,40+/m0/s1
SMILES (Click to copy)

Other Databases

PubChem CID
145994439
Carotenoid ID
CA01081

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 690.75
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 9.51
Molar Refractivity 188.07

Admin

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