Structure Database (LMSD)
Common Name
Stylissoside A
Systematic Name
N-(2R-hydoxy-heneicosanoyl)-4R-hydroxy-nonadecasphinganine
Synonyms
LM ID
LMSP05010154
Formula
Exact Mass
Calculate m/z
817.664299
Sum Composition
Abbrev Chains
GalCer 19:2;O3/21:0;O
Status
Active
3D model of Stylissoside A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Stylissa carteri
(#279588)
Demospongiae
(#6042)
New Cytotoxic Natural Products from the Red Sea Sponge Stylissa carteri.,
Mar Drugs, 2020
Mar Drugs, 2020
Pubmed ID:
32375235
DOI:
10.3390/md18050241
String Representations
InChiKey (Click to copy)
XOVVFQGOCGIFRE-NQEFSKNTSA-N
InChi (Click to copy)
InChI=1S/C46H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55)/t37-,38+,39+,40+,41-,42-,43-,44+,46-/m0/s1
SMILES (Click to copy)
O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)C[C@]([H])(NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
1
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
888.26
Topological Polar Surface Area
191.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
11.04
Molar Refractivity
234.35
Admin
Created at
19th Apr 2021
Updated at
19th Apr 2021