Structure Database (LMSD)

Common Name
Nostoxanthin sulfate
Systematic Name
Synonyms
LM ID
LMPR01070105
Formula
C40H56O7S
Exact Mass
Calculate m/z
680.374677
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
SULXBRKKQHUZMV-HWFHZMFDSA-N
InChi (Click to copy)
InChI=1S/C40H56O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(42)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(47-48(44,45)46)38(43)40(34,9)10/h11-24,35-38,41-43H,25-26H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,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]([C@H](O)C2(C)C)OS(O)(=O)=O)C)\C)/C)C(C)([C@H]1O)C)C)O

Other Databases

LIPIDBANK ID
VCA1023
PubChem CID
16061241
Carotenoid ID
CA00365

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 2
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 726.84
Topological Polar Surface Area 124.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 10.71
Molar Refractivity 199.32

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Created at
-
Updated at
2nd Dec 2021