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sphinganine 1-phosphate(1-)

AlkaPlorer ID: AK022895

Synonym: '', 'Dihydrosphingosine 1-phosphate', 'dihydrosphingosine-1-phosphate', 'sphinganine 1-phosphate', '(2S,3R)-3-hydroxy-1-(phosphonatooxy)octadecan-2-aminium', 'Sphinganine 1-phosphate', 'Sphinganine-1-phosphate', '(2S,3R)-2-amino-3-hydroxyoctadecyl dihydrogen phosphate', '(2S,3R)-2-ammonio-3-hydroxyoctadecyl phosphate'

IUPAC Name: [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate

Structure

SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O

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InChI: InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1

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InChIKey: YHEDRJPUIRMZMP-ZWKOTPCHSA-N

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Reference

PubChem CID: 644260

CAS: 108126-32-5

LOTUS: LTS0090210

NPASS: NPC319131

Properties Information

Molecule Weight: 381.494

TPSA？: 113.01000000000002

MolLogP？: 4.2652000000000045

Number of H-Donors: 4

Number of H-Acceptors: 4

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Adhesion G-protein coupled receptor F1 %Inhib (Mean) -34.73 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Max (Mean) 5.17 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Inhib (Mean) -36.73 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Max (Mean) -1.35 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Inhib (Mean) -1.71 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Max (Mean) -1.279 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Inhib (Mean) -16.64 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Max (Mean) -2.286 % 10.6019/CHEMBL5209801
Homo sapiens Bromodomain-containing protein 4 Delta TM -0.36 C None
Homo sapiens C5a anaphylatoxin chemotactic receptor %Inhib (Mean) -19.81 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Max (Mean) -2.209 % 10.6019/CHEMBL5209801
Homo sapiens Casein kinase I delta Delta TM 0.1 C None
Homo sapiens C-X3-C chemokine receptor 1 %Inhib (Mean) -63.5 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Max (Mean) -2.4 % 10.6019/CHEMBL5209801
Homo sapiens Cyclin-dependent kinase 2 Delta TM 0.77 C None
Homo sapiens Fibroblast Growth Rate -0.14 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate 0.12 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate 0.23 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate 0.42 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate 0.43 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate 0.44 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate 0.66 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate 0.7 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast Growth Rate 0.73 None 10.6019/CHEMBL5058564
Homo sapiens Fibroblast growth factor receptor 3 Delta TM 0.2 C None
Homo sapiens Glucagon-like peptide 1 receptor %Inhib (Mean) -26.93 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Max (Mean) -2.725 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Inhib (Mean) -30.15 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Max (Mean) 0.381 % 10.6019/CHEMBL5209801
Homo sapiens Glycogen synthase kinase-3 beta Delta TM -0.49 C None
Homo sapiens G-protein coupled receptor 120 %Inhib (Mean) 0.342 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Max (Mean) 33.41 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 35 %Inhib (Mean) -33.92 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 35 %Max (Mean) 0.9089 % 10.6019/CHEMBL5209801
Homo sapiens HEK-293T Growth Rate 0.25 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate 0.48 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate 0.51 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate 0.63 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate 0.71 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate 0.74 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate 0.76 None 10.6019/CHEMBL5058564
Homo sapiens HEK-293T Growth Rate 0.88 None 10.6019/CHEMBL5058564
Homo sapiens Lipoxin A4 receptor %Inhib (Mean) -14.41 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Max (Mean) -2.39 % 10.6019/CHEMBL5209801
Homo sapiens MAP kinase ERK2 Delta TM 0.18 C None
Homo sapiens Peregrin Delta TM -2.44 C None
Homo sapiens Serine/threonine-protein kinase Aurora-A Delta TM -0.24 C None
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Inhib (Mean) -37.93 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Max (Mean) 1.66 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 Relative binding affinity 41.0 % 10.1016/s0960-894x(02)00893-4
Homo sapiens Sphingosine 1-phosphate receptor Edg-3 Relative binding affinity 86.0 % 10.1016/s0960-894x(02)00893-4
Homo sapiens Sphingosine 1-phosphate receptor Edg-5 Relative binding affinity 54.0 % 10.1016/s0960-894x(02)00893-4
Homo sapiens Transcription intermediary factor 1-alpha Delta TM -0.3 C None
Homo sapiens Type-1 angiotensin II receptor %Inhib (Mean) -29.77 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Max (Mean) -2.96 % 10.6019/CHEMBL5209801
Homo sapiens Tyrosine-protein kinase ABL Delta TM 0.59 C None
Homo sapiens U2OS Growth Rate 0.64 None 10.6019/CHEMBL5058564
None Unchecked Potency 2511.9 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT009278 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO>>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O SPHINGANINE-KINASE-RXN
AKRT009280 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O>>CCCCCCCCCCCCCCCC=O SPHINGANINE-1-PHOSPHATE-ALDOLASE-RXN
AKRT009281 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O>>CCCCCCCCCCCCCCCC=O.NCCOP(=O)(O)O None
AKRT009282 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O>>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO DHS-PHOSPHATASE-RXN
AKRT009283 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O>>NCCOP(=O)(O)O SPHINGANINE-1-PHOSPHATE-ALDOLASE-RXN