Structure Database (LMSD)

Common Name
Caloxanthin
Systematic Name
Synonyms
LM ID
LMPR01070134
Formula
Exact Mass
Calculate m/z
584.422945
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Synechococcus elongatus (#32046)
Cyanophyceae (#3028117)
Carotenoids of Anacystis nidulans, structures of caloxanthin and nostoxanthin,
Phytochemistry, 1976

String Representations

InChiKey (Click to copy)
PKHJWTKRKQNNJE-RJLXQHJHSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1
SMILES (Click to copy)
C1(=C(C)C[C@@H](O)[C@H](O)C1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

Other Databases

KEGG ID
CHEBI ID
LIPIDBANK ID
VCA1052
PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 673.17
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.38
Molar Refractivity 187.10

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Created at
-
Updated at
9th May 2022