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Ceramide

AlkaPlorer ID: AK013917

Synonym: None

IUPAC Name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide

Structure

SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O

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InChI: InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1

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InChIKey: CRJGESKKUOMBCT-VQTJNVASSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Sarcophyton ehrenbergi Sarcophyton Alcyoniidae Malacalcyonacea Anthozoa Cnidaria Metazoa Eukaryota

Properties Information

Molecule Weight: 343.552

TPSA？: 69.56

MolLogP？: 4.325600000000002

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HL-60 Apoptosis 13.0 % 10.1016/s0960-894x(02)01026-0
Homo sapiens SUP-T1 IC50 200000.0 nM 10.1016/j.bmc.2009.01.005
Klebsiella aerogenes Klebsiella aerogenes Activity nan None 10.1021/np800362g
Mus musculus FL5.12 Activity 0.0 None 10.1016/j.bmc.2016.07.038
Mus musculus FL5.12 Activity 13.0 % 10.1016/j.bmc.2016.07.038
Mus musculus FL5.12 Activity nan None 10.1016/j.bmc.2016.07.038
Mus musculus RAW264.7 Activity 46.9 % 10.1021/np800362g
Mus musculus RAW264.7 Activity 77.2 % 10.1021/np800362g
Mus musculus RAW264.7 Activity nan None 10.1021/np800362g
Salmonella enterica subsp. enterica Salmonella enterica subsp. enterica Activity nan None 10.1021/np800362g
Serratia marcescens Serratia marcescens Activity nan None 10.1021/np800362g
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1025 None 10.1101/2020.04.21.054387
Shigella sonnei Shigella sonnei Activity nan None 10.1021/np800362g
Yersinia enterocolitica Yersinia enterocolitica Activity nan None 10.1021/np800362g
None Unchecked Inhibition nan % 10.1038/nchembio873

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004227 CC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O)OC(C)=O.CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O>>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O)NC(C)=O 33475
AKRT004235 CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(C)=O.CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O>>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(C)=O 42136
AKRT004246 CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O.CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O>>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(C)=O 44620
AKRT004508 CC(=O)[CoA].CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO>>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O 36719
AKRT009049 CCCCCCCCCCCCCCCC(=O)[C@H](CO)NC(C)=O>>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O 70527
AKRT009292 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O 43360
AKRT009293 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O>>CC(=O)O 33551
AKRT009294 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O>>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 33551
AKRT009295 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O>>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)NC(C)=O enzymemap_43409
AKRT009296 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O>>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(C)=O enzymemap_14869