12,18-didecarboxysiroheme

Chemical Formula:

C₄₀H₃₈N₄O₁₂FE

Molecular Weight:

822.607 Daltons

Monoisotopic Mass:

828.2305149983999 Daltons

SMILES:

CC4(C(CCC(=O)[O-])=C8(N5([Fe--]26([N+]1(C(C(CCC([O-])=O)=C(C)C=1C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(N23)=CC7(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(=CC=45)[N+]6=7)))=C8)))))

InChI:

1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+2/p-8/t23-,24-,39+,40+;/m1./s1

InChIKey:

JJIIPBCQUZPJAW-MQNDWNIASA-F

Synonyms

DDSH

Databases

MetaCyc: CPD-17068

ChEBI: 140497

PubChem (CID): 91820468

MetaNetX: MNXM147364