Molecule ID: 16210728

IUPAC Name: (Z)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide

Description: The molecule is a glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. It has a role as a ceramide allergen. It derives from an alpha-D-galactose.

SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CN=C(C)O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][O][C][O][C@H1][O][C@H1][Branch1][Branch2][C][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C50H96N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h18-19,42-44,46-50,54,56-59H,4-17,20-40H2,1-3H3,(H,51,53)(H,52,55)/b19-18-/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1

Molecular Properties:
- Polar Surface Area: 178.0 Ų
- LogP: 14.0