Structure Database (LMSD)

HO OH HO
Common Name
Caloxanthin
Systematic Name
Synonyms
LM ID
LMPR01070134
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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

References

Taxonomy Information

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

Other Databases

KEGG ID
C16282
CHEBI ID
80419
LIPIDBANK ID
VCA1052
PubChem CID
16061255
Carotenoid ID
CA00338

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