Molecule ID: 5283580

IUPAC Name: [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

Description: The molecule is a ceramide 1-phosphate that is the N-dodecanoyl (lauroyl) derivative of sphingosine. It has a role as a metabolite. It derives from a sphingosine and a dodecanoic acid. It is a conjugate acid of a N-dodecanoylsphingosine 1-phosphate(2-).

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=C(O)CCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 9.6