LEUKOTRIENE C4

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2CU6TT9V48
EPA CompTox DTXSID00903946

Structure

InChI Key GWNVDXQDILPJIG-NXOLIXFESA-N
Smiles CCCCC/C=CC/C=CC=CC=C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChI
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H47N3O9S
Molecular Weight 625.3
AlogP 4.46
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 25.0
Polar Surface Area 223.33
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 72025-60-6
NORMAN SUSDAT
FDA SRS 2CU6TT9V48
PubChem 5280493
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