Structure Database (LMSD)

Common Name
4-Ketonostoxanthin
Systematic Name
Synonyms
LM ID
LMPR01070106
Formula
Exact Mass
Calculate m/z
614.397125
Status
Active

Classification

String Representations

InChiKey (Click to copy)
XJWXMPXLYUAWJI-XYWIRVJGSA-N
InChi (Click to copy)
InChI=1S/C40H54O5/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(44)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(43)38(45)40(33,9)10/h11-24,34,36-38,41,43-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36+,37+,38+/m1/s1
SMILES (Click to copy)
[C@H]1(CC(=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@H](O)[C@H](O)C2(C)C)=O)C)\C)/C)C(C)([C@H]1O)C)C)O

Other Databases

CHEBI ID
LIPIDBANK ID
VCA1024
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 688.11
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 8.81
Molar Refractivity 189.39

Admin

Created at
-
Updated at
-