Depositor: KEGG
External ID: C06568

Molecular Weight	416.4063 [g/mol]
Molecular Formula	C15H20N4O8S
XLogP3	-5
H-Bond Donor	5
H-Bond Acceptor	9
Rotatable Bond Count	10
Tautomer Count	4
Exact Mass	416.100184
MonoIsotopic Mass	416.100184
Topological Polar Surface Area	202
Heavy Atom Count	28
Formal Charge	0
Complexity	740
Isotope Atom Count	0
Defined Atom StereoCenter Count	3
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (6R,
7R)-7-[[(5R)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3-
(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-
carboxylic acid
Canonical SMILES: C1C(=C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)COC(=O)N
Isomeric SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)COC(=O)N
InChI: InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)
25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,
22,23)(H,24,25)/t7-,9-,12-/m1/s1
InChIKey: LSRDVUINCBDNAZ-JWKOBGCHSA-N

SID 8797   
CID 194116   
Related Substances:

Similar Substances: 274 Links

3DMET: B02072
Is a reactant or product of enzyme EC 2.1.3.7