Met006792: Epoxypheophorbide a

Metabolite Information

Name

Epoxypheophorbide a

IUPAC Name

3-[(8Z,14R,17S,18S,19Z)-23-ethenyl-6-ethyl-14-methoxycarbonyl-5,18,22,26-tetramethyl-13-oxo-2-oxa-10,24,25,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.011,15]heptacosa-4,6,8,11(15),12(26),16(25),19,21(24),22-nonaen-17-yl]propanoic acid

Molecular Formula

C35H36N4O6

Molecular Weight

608.7

Exact Mass

608.2634849

SMILES

CCC1=C2C=C3C(=C4C(=O)C(C(=C4N3)C5=NC(=CC6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)C(C5CCC(=O)O)C)C(=O)OC)C

InChIKey

KVGSMFDOXHJEBX-IUXXXPOFSA-N

InChI

InChI=1S/C35H36N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,28,33,37-38H,2,8,10-11H2,1,3-7H3,(H,40,41)/b21-12-,22-13-/t14-,19-,28+,33?,35?/m0/s1