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Details

Stereochemistry ABSOLUTE
Molecular Formula C42H41O23
Molecular Weight 913.7611
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 1
Charge 1

SHOW SMILES / InChI
Structure of MONARDEIN CATION

SMILES

O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C6=CC=C(O)C=C6)[C@H](O)[C@H]1O

InChI

InChIKey=HOQNHEQPPFYHLF-QBMVVDGVSA-O
InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1

HIDE SMILES / InChI

Molecular Formula C42H40O23
Molecular Weight 912.7532
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
3987B1IE65
Record Status Validated (UNII)
Record Version