Structure Database (LMSD)

Common Name
Nor-peridinin1
Systematic Name
(3S,5R,6S,8R,3'S,5'R,6'R)-5,8-Epoxy-3'-ethanoyloxy-3,5'-dihydroxy-5,6,5',6'-tetrahydro-6',7'-didehydro-12',13',20'-trinor-β,β-caroten-19,11-olide
Synonyms
LM ID
LMPR01070860
Formula
C39H50O7
Exact Mass
Calculate m/z
630.355655
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Symbiodinium sp. (#2950)
Dinophyceae (#2864)
Isolation and characterization of dinochrome A and B, anti-carcinogenic active carotenoids from the fresh Water red tide Peridinium bipes.,
Chem Pharm Bull (Tokyo), 2002
Pubmed ID: 12499607

String Representations

InChiKey (Click to copy)
KQQRQKINDGGYIE-LVNJCZOPSA-N
InChi (Click to copy)
InChI=1S/C39H50O7/c1-25(16-17-33-37(6,7)23-30(44-27(3)40)24-38(33,8)43)14-12-10-11-13-15-26(2)18-29-19-31(35(42)45-29)32-20-34-36(4,5)21-28(41)22-39(34,9)46-32/h10-16,18-20,28,30,32,41,43H,21-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,29-18-/t17-,28-,30-,32+,38+,39+/m0/s1
SMILES (Click to copy)
C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C([C@H]2C=C3C(C)(C)C[C@@H](C[C@@]3(C)O2)O)C(=O)O1)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C

Other Databases

PubChem CID
21777322
Carotenoid ID
CA01087

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 666.31
Topological Polar Surface Area 106.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 8.64
Molar Refractivity 181.78

Admin

Created at
17th Nov 2021
Updated at
18th Dec 2021