Structure Database (LMSD)

S OH O OH O O HO
Common Name
Caloxanthin sulfate
Systematic Name
Synonyms
LM ID
LMPR01070148
Formula
C40H56O6S
Exact Mass
Calculate m/z
664.379762
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)
FXILFHWSQWCPCS-RJLXQHJHSA-N
InChi (Click to copy)
InChI=1S/C40H56O6S/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(27-39(35,7)8)46-47(43,44)45)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(41)38(42)40(36,9)10/h11-24,34,37-38,41-42H,25-27H2,1-10H3,(H,43,44,45)/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](OS(O)(=O)=O)CC1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Qipengyuania flava (#192812)
Alphaproteobacteria (#28211)
Sulfur-Containing Carotenoids from A Marine Coral Symbiont Erythrobacter flavus Strain KJ5.,
Mar Drugs, 2019
Pubmed ID: 31212714

Other Databases

CHEBI ID
168287
LIPIDBANK ID
VCA1066
PubChem CID
16061264
Carotenoid ID
CA00359

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 2
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 718.05
Topological Polar Surface Area 104.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 11.46
Molar Refractivity 197.42

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Created at
-
Updated at
2nd Dec 2021