Summary

IMPPAT Phytochemical identifier: IMPHY004021

Phytochemical name: Soyacerebroside II

Synonymous chemical names:
soyacerebroside ii

External chemical identifiers:
CID:15599558, ChEMBL:CHEMBL4212166, ZINC:ZINC000049844716, MolPort-035-705-753

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Chemical structure information

SMILES:
CCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=CCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1

InChIKey:
HOMYIYLRRDTKAA-QZNXAUJSSA-N

DeepSMILES:
CCCCCCCCCCCCCC[C@H]C=O)N[C@H][C@@H]/C=C/CC/C=CCCCCCCCCC)))))))))))))))O))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O

Functional groups:
C/C=C/C, C/C=CC, CNC(C)=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Sphingolipids

ClassyFire Subclass: Glycosphingolipids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Sphingolipids

NP Classifier Class: Neutral glycosphingolipids

NP-Likeness score: 1.529

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Chemical structure download