salmochelin S2

Chemical Formula:

C₄₂H₄₈N₃O₂₆

Molecular Weight:

1010.846 Daltons

Monoisotopic Mass:

1011.2604287631 Daltons

SMILES:

C(O)C5(OC(C1(C=C(O)C(O)=C(C=1)C(=O)NC(COC(=O)C(COC(=O)C(CO)NC(=O)C2(=CC=CC(O)=C(O)2))NC(=O)C4(=CC(C3(OC(CO)C(O)C(O)C(O)3))=CC(O)=C(O)4))C([O-])=O))C(O)C(O)C(O)5)

InChI:

1S/C42H49N3O26/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65)/p-1/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1

InChIKey:

KOWIASWMTAELML-VUCKQUTDSA-M

Synonyms

diglucosyl-(2,3-dihydroxybenzoylserine)₃

Databases

MetaCyc: CPD-21582

ChEBI: 143022

PubChem (CID): 135397901