SCS-C005116
sarcoehrenoside B
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Neutral glycosphingolipids
Glycoside
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sarcophyton ehrenbergi
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton ehrenbergi
Dongsha Atoll
DOI:
10.1039/b207130b
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
798.2 Da
Threshold ≤ 500
ALogP
8.47
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
3 violations (MW, ALogP, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C46H87NO9
Molecular Weight:
798.2000 Da
SMILES:
CCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
InChIKey:
ZEZXTAJHLKWQFN-AEWGSOECSA-N
InChI:
InChI=1S/C46H87NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-29-34-40(50)45(54)47-38(36-55-46-44(53)43(52)42(51)41(35-48)56-46)39(49)33-30-26-28-32-37(3)31-27-24-22-11-9-7-5-2/h30,32-33,38-44,46,48-53H,4-29,31,34-36H2,1-3H3,(H,47,54)/b33-30+,37-32+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1
Calculated Properties
ALogP:
8.475 lipophilicity
TPSA:
168.94 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
9
Rotatable Bonds:
37
Ring Count:
1
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8913 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005116
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Sphingolipids
NPClassifier Class:
Neutral glycosphingolipids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.