SCS-C002311
N-2'E-octadecenoyl-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
8.11
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C43H79NO8
Molecular Weight:
N/A
SMILES:
CCCCCCCCCCCCCCC/C=C/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:
MFCIYIWNYCGIIY-ORFQXZOBSA-N
InChI:
InChI=1S/C43H79NO8/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-28-32-39(47)44-36(34-51-43-42(50)41(49)40(48)38(33-45)52-43)37(46)31-27-24-26-30-35(3)29-25-22-20-11-9-7-5-2/h27-28,30-32,36-38,40-43,45-46,48-50H,4-26,29,33-34H2,1-3H3,(H,44,47)/b31-27+,32-28+,35-30+/t36-,37+,38+,40+,41-,42+,43+/m0/s1
Calculated Properties
ALogP:
8.110 lipophilicity
TPSA:
148.71 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
8
Rotatable Bonds:
33
Ring Count:
1
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8372 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002311
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.