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Details

Stereochemistry ABSOLUTE
Molecular Formula C55H74N4O5
Molecular Weight 871.1999
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of PHEOPHYTIN A

SMILES

CCC1=C(C)C2=CC3=C(C=C)C(C)=C(N3)C=C4N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C5=C6NC(=CC1=N2)C(C)=C6C(=O)[C@@H]5C(=O)OC

InChI

InChIKey=CQIKWXUXPNUNDV-RCBXBCQGSA-N
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1

HIDE SMILES / InChI

Molecular Formula C55H72N4O5
Molecular Weight 869.184
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
PLU1CG1U91
Record Status Validated (UNII)
Record Version