SCS-C002312
N-2'-hydroxyoctadecanoyl-1-O-β-D-glucopyranosyl-9-methyl-4E,8E-sphingadiene
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Neutral glycosphingolipids
Glycoside
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Fungus 2526,1850
(mangrove endophytic fungus)
Hong Kong
Chinese Journal of Organic Chemistry, 2003.
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
7.30
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C43H81NO9
Molecular Weight:
N/A
SMILES:
CCCCCCCCCCCCCCCC[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:
RIZIAUKTHDLMQX-GAQFGJKRSA-N
InChI:
InChI=1S/C43H81NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h27,29-30,35-41,43,45-50H,4-26,28,31-33H2,1-3H3,(H,44,51)/b30-27+,34-29+/t35-,36+,37-,38+,39+,40-,41+,43+/m0/s1
Calculated Properties
ALogP:
7.304 lipophilicity
TPSA:
168.94 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
9
Rotatable Bonds:
34
Ring Count:
1
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8837 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002312
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.